The Journal of
Physical Chemistry
0 Copyright, 1988, by the American Chemical Society
VOLUME 92,NUMBER 4 FEBRUARY 25,1988
Massimo Simonetta-In
Memoriam, 1920-1986
s
Massimo Simonetta was born at the close of World War I in Pella, a small village on Lake Orta, not far from the border between Lombardia and Piemonte. He attended high school in the nearby town of Vigevano. At the outbreak of World War 11, he went to Milan to begin his studies in chemistry but was conscripted into the cavalry where he spent several troubled years in the collapsing Italian army. He managed, nevertheless, to undertake doctoral research at this time and graduated in Chemistry in 1943, in Chemical Engineering in 1946, and in Physics in 1949, from the Universitl di Milano and the Politechnical School. A pivotal point in Simonetta's career was an invitation from Linus Pauling to come and work with him at the California Institute of Technology, at that time a world renowned center of structural and theoretical chemistry. In 1950 Simonetta sailed to the United States and spent two very happy and productive years at Cal Tech. While there, he actively participated as a member of Pauling's group that included, among others, Jack Dunitz, Edgar Heilbronner, Martin Karplus, and Alexander Rich. There resulted a number of friendships that continued for the rest of his life and led to many scientific as well as personal interactions. On his retum to Italy, Simonetta embarked on an academic career and in 1955 was appointed to the chair of Physical Chemistry at the Universitl di Milano. At the same time, he was named Director of the newborn Instituto di Chimica Fisica and, shortly thereafter, of the "Centro del CNR per le Relazioni tra Struttura e Reattivita Chimica". He held both offices until his untimely death in January 1986. The two institutions flourished under his direction and attracted visitors from many parts of the world. The list of the cultural and academic awards of Massimo Simonetta provides some insight into the breadth of his approach to science and to life in general. He was Socio Nazionale of the Accademia dei Lincei and Membro Emerito (Distinguished Fellow) of the Instituto Lombard0 di Scienze e Lettere and of Accademia delle Scienze di Torino. He was a fellow of the Italian Societa di Chimica e di Fisica and a member of the Chemical Society, the American Chemical Society, the International Academy of Quantum Molecular Science, and the European Academy of Arts and Sciences, as well as an honorary member of the Swiss Chemical Society. He served a term as a member of the Committee for Chemistry of the Italian Consiglio Nazionale delle Ricerche. He was awarded many prizes, including the Prize of the Presidente della Repubblica Italiana for Physical and Natural Science (1969). In 1975 he was awarded the First Class Diploma and Golden Medal by the Italian Government for his
outstanding contribution to teaching, culture, and the arts. He was on the editorial board of numerous journals (Theoretica Chimica Acta, Chemical Physics Letters, International Journal of Quantum Chemistry, Nouveau Journal de Chimie, Scientia, International Reviews in Physical Chemistry, Gazzetta Chimica Ztaliana). Simonetta was an exceptionally gifted teacher and lecturer. Everybody at the Institute, students and staff alike, assembled to attend his lectures, which ranged from theoretical chemistry to relativity and from valence bond theory to quantum molecular dynamics. He often referred to a work like Dante's Divina Commedia as "kids' stuff" in comparison with Pauli's book on spin to make clear his deep feelings about science and scientific research. Simonetta was a master of modern theoretical and physical organic chemistry. This knowledge served him as an inexhaustible source of new ideas. He excelled in the ability to make sense of new experimental or computational results. He always had the appropriate answer to the question "what is next?" and as such was a gifted leader in the research efforts at the Institutes. Although his fingers never touched the keyboard of a computer (as he acknowledged with a touch of pride), he provided his research groups with the best of computing facilities and knew how to apply them to exciting problems. He managed to obtain other necessary instrumentation for the Institutes, arguing that the taxpayer's money was well spent in supporting basic science. His l i t of publications includes over 400 papers. Although most of them involve Italian collaborators,the co-authors include such distinguished foreign scientists as Pauling, Schomaker, Somorjai, Heilbronner, Winstein, John Thomas, Zollinger, Olah, Pople, von Schleyer, and Vogel. The papers cover a wide range of subjects, including theoretical chemistry (valence bond and molecular orbital theory), molecular mechanics, X-ray crystallographyand solid-state chemistry, lattice dynamics, chemcal kinetics of solution reaction, the dynamics of anion radicals in solution, and most recently experimental and theoretical aspects of chemisorption phenomena. Among Simonetta's most significant contri'butions are the early quantum mechanical prediction of the existence and separability of optical isomers in substituted phosphines, the prediction of the stability of cis- 1,2-divinylcyclopropaneat room temperature, and the development of methods for the a priori calculations of molemlar conformation, vibrational spectra, and internal molecular rotation by molecular mechanics. In the last months of his life, already struggling with his final illness, he was developing a new theory of the catalytic behavior of small metal
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clusters, the first results of which were presented in his last paper, published after his death. Simonetta was a man with practical skills, and as a chemical engineer (he was Ingegnere, not Professore, in the phone directory) took a leading role in industrial projects for the production of ethylenediamine, dodecylbeniene, phenol and styrene, or ethylene from steam cracking. He liked to list these ties to industry, along with a semiprofessional career as a s m e r player in the Vigevano team, as his sources of income in addition to his academic salary. Simonetta was a participant at numerous meetings, schools, and courses in many countries (Australia, Austria, Belgium, Brazil, Canada, China, Czechslovakia, England, France, Ireland, Japan, Yugoslavia, Norway, Poland, Soviet Union, Sweden, Switzerland, United States, and Venezuela). He was Visiting Professor at Kiev and Moscow (1972), Sao Paul0 (1973), Bresanose College, Oxford (1975), and the University of California, Berkeley (1977), and he was Centenary Lecturer at the Royal Society of Chemistry, London, in 1983. His human interests were as broad as his scientific endeavors.
He could work an entire afternoon editing a scientific paper or play tennis for six hours, in both activities often wearing out much younger colleagues. On the tennis court, he seemed to resemble DeCoubertin but cared more for the match than the style. He could swim a mile in the open sea or enthusiastically dance disco all night. Together with his wife, Mirella Pilone, who is Associate Professor of Biochemistry at the Universitii di Milano, he enjoyed most aspects of life, including traveling, mountain climbing, and skiing. They were always ready to receive friends and to entertain them at dinners, in hidden country inns,with fine food, great wine, and wonderful conversation. Simonetta’s life style was as informal as possible; we remember him wearing a tie only once-on the day his father died. Massimo Simonetta has returned to his small village near Lake Orta. He is survived by his wife Mirella, and missed by her, by his many dear friends, and by the people who had the privilege to work with him, a list of whom is given below. Giorgio Favini Aldo Gamba
Colleagues of M. Simonetta Full Professors (in chronological order): Giorgio Favini (Universitl di Milano), Sergio Carrl (Politecnico di Milano), Paolo Beltrame (Universitl di Milano), Alessandro Vaciago (Universitli di Roma), Ignazio R. Bellobono (Universitl di Milano), Ermanno Gianinetti (UniversitB di Milano), Angelo Mugnoli (Universitl Degli Studi di Genova), Aldo Gamba (UniversitB di Milano), Carlo M. Gramaccioli (Universitl di Milano), Vittorio Ragaini (Universitl di Milano), Angelo Gavezzotti (Universitl di Milano), Demetrio Pitea (Universitl di Milano). Associate Professors (in alphabetical order): Pierluigi Beltrame, Riccardo Destro, Lucio Forni, Gabriele Morosi, Cesare Oliva, Emanuele Ortoleva, Mario Raimondi, Gianfranco Tantardini, Lucian0 Zanderighi (Universitii di Milano); Giuseppe B. Suffritti (Universitl Degli Studi di Sassari). Assistant Professor: Ida Vandoni (Universitl di Milano).
University Researchers: Felicita Merati, Roberto Todeschini (UniversitB di Milano). Ph.D.: Ettore S . Fois. CNR Center “Relazioni tra Struttura e Reattiviti Chimica” (Milano): Stefan0 Polem (Director), Mario Barzaghi, R i w r d o Bianchi, Gianluigi Casalone, Maria Grazia Cattania, Piero Cremaschi, Ivo Di Massa (deceased), Giuseppe Filippini, Carlo Gatti, Tullio Pilati. Industry Managers: Peter Schwartz, Mario Tescari, Sandro Mori, Carlo Veglio. At the Time University or CNR Researchers: Tiziana Beringhelli, Gianfranco Majorino, Enrica Rusconi, Maria Paola Stabilini, Carla Mariani. More than 300 students of Pure Chemistry and Industrial Chemistry courses attended the Institute and the Department for their graduate theses in Physical Chemistry from 1950 to 1985.
Publications of M. Simonetta Simonetta, M.; Barakan, L. “Le curve di equilibrio liquidovapore per i sistemi CH30H-CH30CH2CH20He CH30CH2CH20H-CH,0CH2CH20CH2CH20H”.Gazz. Chim. Ital. 1947, Piontelli, R.; Simonetta, M. “Studi sulle Reazioni tra Metalli 77, 105. e Soluzioni Elettrolitiche”. Chim. Ind. 1943, 25, 203. Quilico, A.; Simonetta, M. “Acidi nitrolici e composti acetilenici. Natta, G.; Sionetta, M. “Funzioni Cinetiche e di Ripartizione. Nota VII”. Gazz. Chim. Ital. 1947, 77, 586. Nota 11”. Rend. 1st. Lomb. 1944-1945, 78, 336. Simonetta, M. “Sulla cinetica della riduzione dell’acetonossima”. Piontelli, R.; Sionetta, M. “Reazioni di Spostamento Indotte. Chim. Znd. 1947, 29, 267. I”. Chim. Ind. 1945, 27, 129. Simonetta, M. “SUI calcolo della portata delle pompe di cirSimonetta, M. “Sul funzionamento non adiabatico delle colonne colazione di gas reagenti. I”. Ann. Chim. Appl. 1948, 38, 3. di rettifica”. Chim. Ind. 1945, 27, 157. Simonetta, M.; Capitani, C. “Sul funzionamento non adiabatico Simonetta, M. “SUIcalcolo della portata delle pompe di circolazione di gas reagenti. 11.” Ann. Chim. Appl. 1948, 38, 15. delle colonne di rettifica. Nota 11”. Chim. Znd. 1946, 28, 114. Simonetta, M.; Mugnaini, E. “L‘equilibrio liquido-vapore per Quilico, A.; Simonetta, M. “Azione degli acidi nitrolici sui i sistemi Acqua- Alcool Propargilico e Benzene-Alcool composti a triplo legame. Nota VI”. Gazz. Chim. Ital. 1946, Propargilico”. Chim. Ind. 1948, 30, 73. 76, 200. Piontelli, R.; Simonetta, M. “Studi sul comportamento dei Quilico, A,; Simonetta, M. “Sopra la y-isossazolammina. Nota X X ” . Gazz. Chim. Ital. 1946, 76, 255. metalli nelle pile di concentrazione. Nota I”. Gazz. Chim. Ital. Simonetta, M. “I1 problema termico nella catena di reazioni 1948, 78, 424. tra ossido di etilene e alcool metilico”. Chim. Ind. 1947, 29, 37. Piontelli, R.; Simonetta, M. “Studi sul comportamento dei Piontelli, R: Simonetta,M. “Sulle reazioni di spostamento dello metalli nella pile di concentrazione. Nota 11”. Gazz. Chim. Ital. 1948, 78, 430. stagno mediante ferro, e sull’azione inibitrice dello stagno. Nota Piontelli, R.; Simonetta, M. “Studi sul comportamento dei I”. Gazz. Chim. Ital. 1947, 77, 45. 0022-365418812092-0846$01 .SO10 0 1988 American Chemical Society
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metalli nelle pile di concentrazione. Nota 111”. Gazz. Chim. Ztal. 1948, 78, 614. Piontelli, R.; Simonetta, M. “Studi sul comportamento dei metalli nelle pile di concentrazione. Nota IV”. Gazz. Chim. Ital. 1948, 78, 697. Piontelli, R.; Simonetta, M. “Studi sul comportamento dei metalli nelle pile di concentrazione. Nota V”. Gazz. Chim. Ztal. 1949, 79, 24. Piontelli, R.; Simonetta, M. “Studi sul comportamento dei metalli nelle pile di concentrazione. Nota VI”. Gazz. Chim. Ztal. 1949, 79, 716. Piontelli, R.; Simonetta, M. “Studi sul comportamento dei metalli nelle pile di concentrazione. Nota VII”. Gazz. Chim. Ztal. 1950, 80,. 189. Piontelli, R.; Simonetta, M. ”Studi sul comportamento dei metalli nelle pile di concentrazione. Nota VIII”. Gazz. Chim. Ztal. 1950, 80, 779. Piontelli, R.; Simonetta, M.; Batacchi, A. “Sulle reazioni di spostamento dello stagno mediante ferro, e sull’azione inibitrice dello stagno. Nota 11”. Gazz. Chim. Ztal. 1949, 79, 293. Piontelli, R.; Simonetta, M.; Bonacina, R. “Sulle reazioni di spostamento dello stagno mediante ferro, e sull’azione inibitrice dello stagno. Nota 111”. Gazz. Chim. Ztal. 1949, 79, 297. Piontelli, R.; Simonetta, M. “Sulle reazioni di spostamento dello stagno mediante ferro, e sull’azione inibitrice dello stagno. Nota IV”. Gazz. Chim. Ztal. 1949, 79, 301. Simonetta, M.; Visconti di Modrone, N. “Azione mutagena delle sostanze chimiche. Nota I”. Gazz. Chim. Zfal. 1949, 79, 800. Simonetta, M.; Visconti di Modrone, N. “Azione mutagena delle sostanze chimiche. Nota 11”. Gazz. Chim. Ztal. 1949, 79, 814. Visconti di Modrone, N.; Simonetta, M. “Azione mutagena delle sostanze chimiche. Nota 111”. Gazz. Chim. Ztal. 1949, 79, 822. Simonetta, M.; Visconti di Morlrone, N.; Favini, G. “Azione mutagena delle sostanze chimiche. Nota IV”. Gazz. Chim. Ztal. 1950, 80, 129. Visconti di Modrone, N.; Simonetta, M. “Azione mutagena delle sostanze chimiche. Nota V”. Gazz. Chim. Ztal. 1950, 80, 626. Simonetta, M.; Cardani, C. “Sugli spettri di assorbimento nell’ultravioletto della flavoglaucina e di sostanze a struttura simile”. Gazz. Chim. Zfal. 1950, 80, 750. Simonetta, M. “Sulla velocitl di idrogenazione dell’acido oleico e dell’oleato di metile”. Chim. Znd. 1950, 32, 21 1. Simonetta, M.; Schomaker, V. “The Calculation of Coefficients of Coulomb and Exchange Integrals in Matrix Elements Involving Polar Singlet Structures”. J. Chem. Phys. 1951, 19, 649. Simonetta, M.; Bonelli, R. “Sul calcolo del pi8 basso livello energetic0 dell’Ortoelio”. Nuouo Cimento 1951, 8, 8 13. Pauling, L.; Simonetta, M. “Bond Orbitals and Bond Energy in Elementary Phosphorus”. J . Chem. Phys. 1952, 20, 29. Simonetta, M. ”Mecanique quantique des molecules d’ethylene, butadiene, benzene, pyridine, pyrazine, pyrrole et furanne par la methode des orbitales de valence, tenant compte des structures ioniques”. J . Chem. Phys. 1952, 49, 68. Simonetta, M. “Alcuni aspetti della teoria degli orbitali di valenza”. Ric. Sci. 1952, 22, 1232. Heilbronner, E.; Simonetta, M. “Zur Kenntnis der Sesquiterpene und Azulene. Die basischen Eigenschaften der azulene (teil 11)”. Helv. Chim. Acta 1952, 35, 1049. Simonetta, M.; Favini, G. “Sulla cinetica della reazione tra 1-cloro-2-nitroetanoed aqua. Nota I”. Atti Accad. Naz. Lincei, Cl. Sci. Fis., Mat. Nut. Rend. 1953, 14, 119. Simonetta, M.; Favini, G. “Sulla cinetica della reazione tra 1-cloro-2-nitroetano ed aqua. Nota 11”. Atti Accad. Naz. Lincei, Cl. Sci. Fis., Mat. Nat. Rend. 1953, 14, 268. Simonetta, M.; Favini, G. “Sulla cidetica della reazione tra 1-cloro-2dtroetanoed aqua. Nota 111”. Atti Accad. Naz. Lincei, Cl. Sci. Fis., Mat. Nut. Rend. 1955, 18, 636. Simonetta, M. ”Alcuni aspetti della teoria del legame metallico”. Chim. Ind. 1953, 35, 144.
Simonetta, M.; Favini, G. ”Sulla cinetica della reazione tra nitrocloroderivati aromatici e idrato potassico in soluzione in miscele aqua-diossano”. Atti Accad. Naz. Lincei, Cl. Sci. Fis., Mat. Nut. Rend. 1953, 14, 505. Simonetta, M.; Favini, G. ”Sulla cinetica della reazione tra nitrocloroderivati aromatici e idrato potassico in soluzione idroalcolica”. Atti Accad. Naz. Lincei, CI.Sci. Fis., Mat. Nut. Rend. 1953, 14, 804. Simonetta, M.; Favini, G. “Sulla cinetica della reazione tra nitrocloroderivati aromatici e alcolati in soluzione alcolica”. Atti Accad. Naz. Lincei, Cl. Sci. Fis., Mat. Nut. Rend. 1954, 16, 84. Simonetta, M. “Probabile struttura elettronica del ferrocene”. Ric. Sci. 1953, 23, 1234. Simonetta, M.; Winstein, S. ”Neighbouring Carbon and Hydrogen. XVI. 1,3-Interactions and Homoallylic Resonance”. J. Am. Chem. SOC.1954, 76, 18. Simonetta, M.; Favini, G. “Cinetique et mecanique de la substitution nucleophile dans les chloronitronaphthalenes”. J. Chim. Phys. 1954, 51, 108. Simonetta, M.; Favini, G. “Kinetics and Mechanism of Sidechain Reactions in Some Substituted Phenethyl Chlorides and Benzyl Chlorides”. J. Chem. SOC.1954, 1840. Simonetta, M.; Favini, G.; Carrl, S. “Influenza del nitrogruppo sulla mobilitl degli alogeni nei composti alifatici. Nota I.”. Atti Accad. Naz. Lincei, Cl. Sci. Fis., Mat. Nut. Rend. 1954,17, 375. Simonetta, M.; Vaciago, A. “Sulla struttura elettronica del nitrobenzolo”. Nuovo Cimento 1954, 11, 596. Simonetta, M.; Favini, G. “Cinetica e meccanismo della reazione di sostituzione del cloro con iodio nella catena laterale di alcuni composti aromatici. Nota I”. Rend. Zst. Lomb. 1954, 87, 219. Favini, G.; Simonetta, M. “Cinetica e meccanismo della reazione di sostituzione del cloro con iodio nella catena laterale di alcuni composti aromatici. Nota 11”. Rend. Zst. Lomb. 1955, 88, 693. Simonetta, M.; Favini, G. “Struttura elettronica e velocitl di reazione in derivati della piridina. Nota I”. Gazz. Chim. Ztal. 1954, 84, 566. Simonetta, M.; Favini, G. “Struttura elettronica e velocitl di reazione in derivati della piridina. Nota 11”. Gazz. Chim. Zral. 1955,85, 1025. Simonetta, M. “Cinetica e meccanismo delle reazioni di sostituzione nucleofila”. Suppl. Nuovo Cimento 1955, 2, 969. Simonetta, M.; Favini, G.; Carrl, S.; Pierpaoli, V. “Electronic Spectra of Mono-, Di- and Tri-Azines of the Naphthalene Series (I)”. Nuovo Cimento 1956, 4, 1364. Simonetta, M.; Carrl, S. “Velociti di reazione di alcuni ortoe para-cloronitrotoluoli con metilato sodico”. Rend. Zst. Lomb. 1957, 91, 303. Simonetta, M.; Favini, G.; Beltrame, P. “Energia di tensione interna (Strain-Energy) e geometria delle molecole di Ciclopropano, Spiropentano e Ciclopropene”. Rend. Zst. Lomb. 1957, 91, 311. Simonetta, M.; Vaciago, A. “Calcolo quantomeccanico della barriera di potenziale per la inversione della molecola di fosfina”. Nuovo Cimento 1957, 5, 587. Simonetta, M.; Favini, G.; Pierpaoli, V. “The Electronic Adsorption Spectrum of Naphtotriazines”. Nuouo Cimento 1957, 5, 1814. Beltrame, P.; Simonetta, M. “Energia di atomizzazione e geometria dei radicali metile e metilene”. Rend. Zst. Lomb. 1957, 91, 849. Carrb, S.; Polezzo, S.; Simonetta, M. “Momenti elettrici e distanze interatomiche delle azine”. Atti Accad. Naz. Lincei, CI. Sci. Fis., Mat Nat. Rend. 1957, 23, 428. Favini, G.; Simonetta, M. “Spettri elettronici di alcune benzotriazine sostituite”. Atti Accad. Naz. Lincei, C1. Sci. Fis., Mat. Nut. Rend. 1957, 23, 434. Simonetta, M.; Carrl, S. “Ricerche sulla struttura elettronica dei derivati clorurati della naftalina. Parte I: Velocitl di benzoilazione delle cloronaftilammine”. Atti Accad. Naz. Lincei, Cl. Sci. Fis., Mat. Nut. Rend. 1957, 22, 176. Carrl, S.;Simonetta, M. “Ricerche sulla struttura elettronica
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dei derivati clorurati della naftalina. Parte 11: Costanti di dissociazione delle cloronaftilammine”. Atti Accad. Naz. Lincei, Cl. Sci. Fis., Mat. Nut. Rend. 1958, 24, 713. Simonetta, M.; Pierpaoli, V.; Favini, G. “Sul calcolo degli integrali di penetrazione che interessano la teoria degli orbitali molecolari”. Atti Accad. Naz. Lincei, CI. Sci. Fis., Mat. Nat. Rend. 1958, 24, 58. Favini, G.; Pierpaoli, V.; Simonetta, M. “Spettro di assorbimento elettronico della (1,2-e)-as-naftotriazina”.Atti Accad. Naz. Lincei, Cl. Sci. Fis., Mat. Nat. Rend. 1958, 24, 66. Favini, G.; CarrB, S.; Pierpaoli, V.; Polezzo, S.; Simonetta, M. “Electronic Spectra of Mono-, Di- and Tri-Azines of the Naphthalene Series (11)”. Nuovo Cimento 1958, 8, 60. Simonetta, M.; Favini, G.; CarrB, S. “A Molecular Orbital Treatment of the Vinyl Chloride Molecule”. Mol. Phys. 1958, 1, 181. Simonetta, M.; Beltrame, P. “Cinetica della reazione tra piperidina e alogeno-nitronaftaline. Nota I”. Gazz. Chim. Ztal. 1958, 88, 769. Simonetta, M.; Beltrame, P. “Cinetica della reazione tra piperidina e alogeno-nitronaftaline. Nota 11”. Gazz. Chim. Ztal. 1959, 89, 2205. Beltrame, P.; Simonetta, M. “Cinetica della reazione tra piperidina e alogeno-nitronaftaline. Nota 111”. Gazz. Chim. Ztal. 1961, 91, 260. Beltrame, P.; Simonetta, M. “Cinetica della reazione tra piperidina e alogeno-nitronaftaline. Nota IV”. Gazz. Chim. Ital. 1962, 92, 351. Carra, S.; Simonetta, M. “Sulla velocitB di idrolisi del bromoamminoetano”. Rend. Ist. Lomb. 1958, 92, 419. Simonetta, M.; CarrB, S. “The Height of the Barrier Hindering Rotation in Nitrosodimethylamine”. Nuovo Cimento 1958,9,902. Favini, G.; Simonetta, M. “Applicazione del metodo del campo autoconsistente alle molecole di cis- e trans-dicloroetilene e tetracloroetilene”. Nuovo Cimento 1958, 9, 1058. CarrB, S.; Gianinetti, E.; Simonetta, M. “Transizioni elettroniche K-K (singoletti) delle azine”. Atti Accad. Naz. Lincei, Cl. Sci. Fis., Mat. Nat. Rend. 1958, 24, 722. Beltrame, P.; Simonetta, M. ”Relazione empirica tra energia ed entropia di attivazione”. Gazz. Chim. Ital. 1959, 89, 495. Beltrame, P.; Simonetta, M. “Unmodello di complesso attivato per la reazione di sostituzione nucleofila di molecole aromatiche”. Gazz. Chim. Ital. 1959, 89, 1109. Simonetta, M. “La struttura elettronica del doppio legame nella molecola di etilene”. Gazz. Chim. Ztal. 1959, 89, 1956. Beltrame, P.; Oleari, L.; Simonetta, M. “L‘impedimento sterico nelle reazioni di sostituzione di alogeni nella catena laterale di composti aromatic?. Gazz. Chim. Ztal. 1959, 89, 2039. Favini, G.; Simonetta, M. “Spettri di assorbimento di cloronitroderivati del benzol0 e della naftalina”. Gazz. Chim. Ital. 1959, 89, 2111. Simonetta, M.; C a d , S. “Applicazionedella teoria degli orbitali molecolari alla molecola SF,”. Gazz. Chim. Ztal. 1959, 89, 2214. Gianinetti, E.; Carrfi, S.; Simonetta, M. “Calcolo degli integrali coulombiani monocentrici su orbitali di Slater a numero quantico azimutale 0, 1, 2”. Gazz. Chim. Ztal. 1959, 89, 2421. Carri, S.; Simonetta, M. “Calcolo dello stato fondamentale dell’acido formic0 con il metodo degli orbitali molecolari autoconsistenti”. Gazz. Chim. Ital. 1959, 89, 2456. Favini, G.; Simonetta, M. “Transizioni elettroniche nelle cloroazine aromatiche. Nota I“. Gazz. Chim. Ital. 1959,89, 2222. Favini, G.; Simonetta, M. “Transizioni elettroniche nelle cloroazine aromatiche. Nota 11”. Gazz. Chim. Ital. 1960, 90, 363. Favini, G.; Simonetta, M. “Transizioni elettroniche nelle cloroazine aromatiche. Nota 111”. Gazz. Chim. Ital. 1960, 90, 369. Favini, G.; Simonetta, M. “Spettri elettronici delle azine : transizioni n--a”’. Atti Accad. Naz. Lincei, Cl. Sci. Fis., Mat. Nut. Rend. 1960, 28, 57. Favini, G.; CarrB, S.; Simonetta, M. “Applicazione della teoria degli orbitali molecolari alle cloroolefine”. Gazz. Chim. Ital. 1960, 90, 247. Simonetta, M. “Chimica fisica e petrolchimica”. Chim. Ind. 1961, 43. 144.
Oleari, L.; Carrl, S.; Simonetta, M. “Geometria e struttura elettronica di alcuni complessi attivati. Nota 11”. Gazz. Chim. Ital. 1961, 91, 1413. Favini, G.; Simonetta, M. “Molecular Geometry of Phenyl- and Methyl-Substituted Ethylenes”. Theor. Chim. Acta 1963,1, 294. Simonetta, M.; CarrB, S. “Molecular Orbital Calculations for the Fritsch Rearrangement Reaction”. Tetrahedron 1963, 19, 467. Simonetta, M.; Heilbronner, E. “Valence Bond Treatment of Systems Involving Orbital Degeneracy. Part I: Topologically Linear Ions“. Theor. Chim. Acta 1964, 2, 228. Beltrame, P.; CarrB, S.; Macchi, P.; Simonetta, M. “Kinetics and Mechanism of the Reaction of 2-Chloro and 2-Bromo-1,lDiphenylpropene with Sodium Ethoxide in Ethanol”. J . Chem. SOC.1964, 4386. Favini, G.; Vandoni, I.; Simonetta, M. “Calculation of Electronic Spectra of Aza-Benzenes and Aza-Naphthalenes by the Pariser-Parr-Pople Method”. Theor. Chim. Acta 1965, 3, 45. Simonetta, M.; CarrB, S. “The Influence of 1,3-x-Type Electronic Interaction on the Spectra of Cyclobutane Derivatives”. Tetrahedron Lett. 1965, 913. Destro, R.; Gramaccioli, C. M.; Mugnoli, A.; Simonetta, M. “Crystal Data for Two Complexes of Ethyl Picrate with Alkali Ethylates”. Tetrahedron Lett. 1965, 261 1. Mugnoli, A.; Mariani, C.; Simonetta, M. “Crystal, Molecular and Electronic Structure of p-Nitrophenyl Azide”. Acta Crystallogr. 1965, 19, 367. Favini, G.; Vandoni, I.; Simonetta, M. “Calculation of Electronic Spectra of Aza-Benzenes and Aza-Naphthalenes by a Simplified Version of the Pariser-Parr-Pople Method”. Theor. Chim. Acta 1965, 3, 418. Favini, G.; Majorino, G.; Simonetta, M. “Struttura geometrica ed elettronica degli ioni Ch,’”. Atti Accad. Naz. Lincei, Cl. Sci. Fis., Mat. Nat. Rend. 1965, 38, 175. Simonetta, M.; Favini, G. “Empirical Calculation of Activation Energy and Transition State Geometry for the Cope Rearrangement”. Tetrahedron Lett. 1966, 4837. CarrB, S.; Raimondi, M.; Simonetta, M. “Nucleophilic Aromatic Substitution Reactions-A Molecular Orbital Treatment”. Tetrahedron 1966, 22, 2673. Casalone, G. L.; Mariani, C.; Mugnoli, A.; Simonetta, M. “Crystal, Molecular and Electronic Structure of 1,l-Diaryl-2halogenoethylenes. I. 2-Bromo-1,l-di-p-tolylethylene”. Acta Crystallogr. 1967, 22, 228. Casalone, G. L.; Mariani, C.; Mugnoli, A,; Simonetta, M. “Crystal, Molecular and Electronic Structure of 1,l-Diaryl-2halogenoethylenes. 11. Crystal and Molecular Structure of 2Bromo- 1,l-diphenyl-prop-1-ene”. Atti Accad. Naz. Lincei, CI. Sci. Fis., Mat. Nut. Rend. 1966, 41, 245. Casalone, G. L.; Mariani, C.; Mugnoli, A.; Simonetta, M. “Crystal, Molecular and Electronic Structure of 1,l -Diaryl-2halogenoethylenes. 111. Semiempirical Calculations on the Crystal, Molecular and Electronic Structure of 2-Bromo-1,ldiphenyl-prop- 1-ene”. Theor. Chim. Acta 1967, 8, 228. Beltrame, P.; Veglio, C.; Simonetta, M. ”Kinetics of the Reaction of a Substituted Benzonitrile Oxide with Some Arylacetylenes”. J . Chem. Soc., Chem. Commun. 1966, 433. Beltrame, P.; Pitea, D.; Marzo, A,; Simonetta, M. “Kinetic Study of the Reactions of 1,l-Diphenylallene in Ethanol in the Presence of Sodium Ethoxide”. J. Chem. SOC.B. 1967, 7 1. Gramaccioli, C. M.; Destro, R.; Simonetta, M. “The Crystal Structure of 2,4,6-Trinitriphetolen. J . Chem. Soc., Chem. Commun. 1967, 331. Beltrame, P.; Bonomi, L.; Da, Re P.; Simonetta, M. “Cinetica della reazione tra piperidina e alogeno-nitro-naftaline”. Gazz. Chim. Ital. 1967, 97, 470. Polezzo, S.; Simonetta, M. “Modified Hiickel Calculations of Dipole Moments in Nitro- and Nitrochloroalkanes”. Chem. Phys. Lett. 1967, 1 , 85. Destro, R.; Gramaccioli, C. M.; Simonetta, M. “Geometry of Meisenheimer Salts”. Nature (London) 1967, 21 5 , 389. Beltrame, P.; Veglio, C.; Simonetta, M. “Kinetics and Mechanism of 1,3-CycIoaddition of Substituted Benzonitrile Oxide to
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a Series of Arylacetylenes”. J. Chem. SOC.B 1967, 867. Polezzo, S.; Cremaschi, P.; Simonetta, M. “Modified Hiickel Molecular Orbital Calculation of Nuclear Spin Coupling Constants in Simple Hydrocarbons and Aldehydes”. ’ Chem. Phys. Lett. 1967, 1 , 357. Beltrame, P.; Beltrame, P. L.; Sighinolfi, 0.;Simonetta, M. “Reactions of 1,l-Diaryl-Zhalogenoethyleneswith Sodium Ethoxide. Part V. Reactivity of p,p’-Dinitro Derivatives”. J. Chem. SOC.B 1967, 1103. Beltrame, P.; Pitea, D.; Simonetta, M. ”Nucleophilic Substitution by Thiolate Ions in Some l,l-Diaryl-2-halogenoethylenes”. J. Chem. SOC.B 1967, 1108. Gramaccioli, C. M.; Destro, R.; Simonetta, M. “The Crystal Structure of 2,4,6-Trinitripheto1ew.Acta Crystallogr. 1968, B24, 129. Beltrame, P.; Beltrame, P. L.; Simonetta, M. “Molecular Orbital Calculations for Nucleophilic Aromatic Substitution Reactions in Aza-Compounds”. Tetrahedron 1968, 24, 3043. Simonetta, M.; Favini, G.; Mariani, C; Gramaccioni, P. ”Calculated Energies and Geometries Along the Reaction Path in Cope Rearrangements”. J. Am. Chem. SOC.1968, 90, 1280. Destro, R.; Gramaccioli, C. M.; Simonetta, M. “The Crystal and Molecular Structure of a-3-p-Bromobenzoyloxy(cyclopentadiene Dimer)“. J. Chem. Soc., Chem. Commun. 1968,568. Simonetta, M.; Gianinetti, E.; Vandoni, T. “Valence Bond Theory for Simple Hydrocarbon Molecules, Radicals and Ions”. J . Chem. Phys. 1968, 48, 1579. Bellobono, I. R.; Beltrame, P.; Cattania, M. G.; Simonetta, M. “Kinetic Solvent Isotope Effect in Aromatic Nucleophilic Substitution”. Tetrahedron Lett 1968, 2673. Destro, R.; Gramaccioli, C. M.; Simonetta, M. “The Crystal and Molecular Structure of the Complexes of 2,4,6-Trinitrophenetole with Caesium or Potassium Ethoxide (Meisenheimer Salts)”. Acta Crystallogr. 1968, B24, 1369. Casalone, G. L.; Mariani, C.; Mugnoli, A,; Simonetta, M. “The Molecular Structure of Biphenyl in the Gas and Solid Phases”. Mol. Phys. 1968, 15, 339. Cambi, L.; Bargigia, G.; Casalone, G.; Dubini Paglia, E.; Mariani, C.; Mugnoli, A.; Simonetta, M. “Sulla sintesi e la struttura cristallina di un derivato del tritiolano”. Atti Accad. Naz. Lincei, CI. Sci. Fis., Mat. Nut. Rend. 1968, 45, 523. Destro, R.; Filippini, G.; Gramaccioli, C. M.; Simonetta, M. “The Molecular Structure of 5-Norbornene-2,3-endo-dicarboxylic Anhydride”. Tetrahedron Lett. 1968, 5955. Destro, R.; Filippini, G.; Gramaccioli, C. M.; Simonetta, M. “The Structure of 5-Norbornene-2,3-endo-dicarboxylic Anhydride”. Acta Crystallogr. 1969, B25, 2465. Gianinetti, E.; Majorino, G. F.; Rusconi, E.; Simonetta, M. “Configuration Interaction Study of H2 and H3 Systems”. Int. J. Quantum Chem. 1969, 3, 45. Casalone, G. L.; Mariani, C.; Mugnoli, A.; Simonetta, M. “The Crystal Structure of p,p’-Bitolyl”. Acta Crystallogr. 1969, B25, 1741. Favini, G.; Gamba, A.; Simonetta, M. “Interpretation of Electronic Spectra of Aromatic Hydrocarbons by the Molecules in Molecules Method”. Theor. Chim. Acta 1969, 13, 175. Bellobono, 1. R.; Destro, R.; Gramaccioli, C. M.; Simonetta, M. “The Crystal and Molecular Structure of Tricyclo[5.2.1.02*6]deca-4,8-dienyl-p-bromobenzoate and Its Reactivity in the Cope Rearrangement”. J. Chem. SOC.B 1969, 710. Vandoni, I.; Simonetta, M. “Valence Bond Treatment of Systems Involving Orbital Degeneracy. 11. Application to Benzyl Radical”. Theor. Chim. Acta 1969, 14, 17. Gamba, A.; Morosi, G . ;Simonetta, M. “An Investigation of the Geometry of CH5+Ion by the CNDO Method”. Chem. Phys. Lett. 1969, 3, 20. Polezzo, S.; Stabilini, M. P.; Simonetta, M. “The Electronic Structure of Sulphur Compounds. I. HIS”. Mol. Phys. 1969, 17, 609. Casalone, G.; Gavezzotti, A.; Mariani, C.; Mugnoli, A.; Simonetta, M. “The Crystal Structure of 1,I-Di-p-tolylethylene”. Acta Crystallogr. 1970, B26, 1. Beltrame, P.; Cattania, M. G.; Massolo, G.; Simonetta, M.
“Kinetic Medium Isotopic Effect in Nucleophilic Substitution”. J. Chem. SOC.B. 1970, 453. Gamba, A,; Rusconi, E.; Simonetta, M. “A Conformational Study of Phenyl- and Naphthylnaphthalenes”. Tetrahedron 1970, 26, 87 1. Filippini, G.; Gramaccioli, C. M.; Simonetta, M. “La Struttura Elettronica dello Ione C10H1208N
