J. Phys. Chem. 1992,96, 8201-8202
8201
COMMENTS Nomenclature Clartflcatlon: VPI-5 and AIPO,-Hl
TABLE I: Nowaelrture Used by Various Authors To Describe Materials with Similar X-ray Powder Mffractioa Patterns author D’Yvoire’ name used H1” synthesis organic free thermal properties unclear2 author Davis et al.3-5 name used VPI-5 synthesis DPA, TBA, and others thermal properties high thermal stability claimed author Grobet et a1.6 name used VPI-5 synthesis n-DBA thermal properties not stated/converts to A1P04-8 from ref 8 author Duncan et aL2v7 name used AIF04-Hl or AIPO,-Hl(GTRI) synthesis organic free thermal properties converts to A1P04-8b author Vinje et a1.* thermally unstable VPI-5; thermally stable VPI-5 name used DPA and others; not found synthesis thermal properties converts to AIP04-8;bauthor Perez et a1.9Jo name used AIPOd-Hl; VPI-5 synthesis DPA and others; D R A and others thermal properties converts to AIP0,-8;b thermally stablec author Bedard et al.” name used AIPO4-54 synthesis variety of organics thermal properties converts to AlP04-8b
Sir: From the first report identifying zeolites in the 1700s, the discoverers of zeolitic phases have chosen their own system of nomenclature. Different names have been used in referring to natural zeolites with the same framework topology found in different locations. Some of these materials differed only in the nature of the exchange cations, the Si02/A1203ratio, or certain physical properties. Natrolite, scolecite, and “lite identify three zeolites with the NAT framework topology but with different cation compositions. In the realm of the synthetic zeolites, nomenclature is generally dictated by patent position. Different names have been based on different Si02/A1203ratios such as X and Y zeolites with the FAU topology and ZSM-5 and silicalite with the MFI topology. The patent literature also abounds with examples of materials differing in their method of synthesis. Zeolite alpha refers to a LTA phase crystallized in the presence of TMA while type A refers to that phase prepared in an organic-free system. ZSM-5 identifies a molecular sieve crystallii from TPA-containing mixtures while LZ-105 identifies a material with the MFI structure prepared in the absence of any organic amine. AMS-1B and TS-1 have been used to identify the borosilicate and titanosilicate compositions, respectively. As you can see from these examples, there are no standard rules followed for naming molecular sieve materials. Recently, confusion in nomenclature has overtaken those working in the area of very-large pore aluminophosphates with the VFI topology. Questions have arisen concerning the differences associated with the names VPI-5 and AlP04-H1. I hope the following summary and Table I will prove helpful and clarify the a Coined AIP04-H1 in ref 2 following AIP04 nomenclature of Meier usage of these two names by various authors. and O l ~ 0 n . I ~bMaterial identified in US. Patent 4,310,440, 1982. Davis, Grobet, Vinje, and others have used the term VPI-5 to ‘But can be made to convert to A1P04-8;9 nomenclature sequence identify an aluminophosphate material prepared from an organwould therefore be VPI-5 AIP04-H1 A1P04-8. ic-containing reaction mixture which had an X-ray powder diffraction pattern first reported by Davis for a material he named VPI-5 in 1988.”**J4J5 Subsequently, other researchers observed to convert to AlPO4-8 have actually been renamed AlP04-H1 by that VPI-5 prepared in the manner reported by Davis converted Perez and co-workers. This is where the confusion seems to be to AlPO4-8 upon heating.8J4J5“Thermally stable” and “thermally centered. It is important to point out that this definition of unstable” VPI-5 were terms used by Vinje et al. to describe the AlP04-H1 is different from the Duncan et al. definition, i.e., a different properties of the material prepared with various organic template-free VPI-5. amines. Duncan also used the term VPI-5 when describing I hope this discussion clarifies the myriad of names used by materials prepared by the Davis method, i.e., the one requiring the various authors for this aluminophosphate material. This the use of organic He described a material he called discussion is not meant to support or refute the claims by Perez AlP04-Hl as a material with the same diffraction pattern of VPI-5 et al., that two different aluminophosphate phases have been as reported by Davis but prepared in the absence of an organic prepared from the Davis synthesis which have the VPI-5 X-ray amine. The name AlP04-Hl was chosen as this X-ray diffraction and NMR patterns. I only wish to point out the origin of the pattern matched the lines reported by D’Yvoire for a material different names so that readers of this literature will not be which he called H1 also prepared without organic amines.’ As confused when reviewing the various researchers’ work. It must DYvoire’s H1 was not crystallized as a pure single phase, Duncan, be noted that the name VPI-5 has been used in the literature since in his work, specified the pure single-phase material as AlP041988 to describe both the thermally stable and unstable forms. Hl(GTR1). He later dropped the (GTRI) for simplicity. His These authors must be cautious when ascribing new names to material converted to A1P04-8upon heating as did many of the VPI-5 samples prepared in the presence of organic a m i n e ~ . ~ J ~ J ~known materials. W a r d identifies his material as A1P04-54. This too converts to A1P04-8 upon heating.” Again, all of the materials have the References and Notes X-ray powder diffraction pattern reported by D a ~ i s . ~ - ~ Perez et al. use their own nomenclat~re.~J~ In their series of (1) D’Yvoire, F. Bull. Chem. Soc. Fr. 1961, 1762. papers, the name AlP04-Hl was used to describe a material which (2) Duncan, B.; Stocker, M.; Gwinup, D.; Szostak, R.;Vinje, K.Bull. Soc. converted to AIP04-8 upon heating regardless of the method of Chim. Fr. 1992, 129, 98. synthesis. If the sample was thermally stable, it was ascribed the (3) Davis, M. E.; Hathaway, P. E.; Garces, J. M. Srud. Surf.Sci. Catal. name VPI-5 as Davis did not claim the conversion to AlP04-8 1989,-49A, 199. (4) Davis, M. E.; Montes, C. E.; Garces, J. In Zeolite Synthesis; Occelli, for his material. Therefore, the Perez A1P04-H1 was proposed M. L.,Robson, H.E.,Eds.; ACS Symp. Ser. 1989, 398, 291. to be a different phase, structurally and compositionally from the ( 5 ) Davis, M. E.; Young, D. Stud. Surf. Sci. Caral. 1991, 60, 5 3 . Davis VPI-5. This means that all of the materials referred to by (6) Grobct, P.J.; Martens, J. A.; Balakrishnan, I.; Mcrtcns, M.;Jacobs. the name VPI-5 prepared by the other research groups and found P.A. Appl. Caral. 1989, 56, L21.
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0022-365419212096-8201$03.00/00 1992 American Chemical Society
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8202 The Journal of Physical Chemistry, Vol. 96, No. 20, 1992 (7) Duncan, B.; Szostak, R.; Sorby, K.;Ulan, J. G. Card. Lerr. 1990, 7, 367. (8) Vinje, K.;Szostak, R.; Ulan, J. G.; Gronsky, R. Card. Lerr. 1990,6, 209; Appl. Card 1991, 72, 361. (9) Perez, J. 0.; McGuire, N.K.;Clearfield, A. CUtd. f d r . 1991,8, 145. (10) Perez, J. 0.; Chu, P. J.; Clearfield, A. J. Phys. Chem. 1991,95,9994. (11) US. Patent 5,013,535, 1991. (12) Richardson, J. W.; Smith, J. V.; Pluth, J. J. J. Phys. Chem. 1989, 93, 8212. (13) Meier, W.;Olson, D. H. Arlas ofZeolire Structure Types, 1987.
Additions and Corrections (14) Prasad. S.;Balakrishnan, I. Inorg. Chem. 1990, 29,4830. (15) Vogt, E.C.; Richardson, J. W. J . Solid Srure Chem. 1990,87,469.
Zeolite Research Program ~ ~ Tech Research ~ ~ ~~~i~~~~ g i Georgia Institute of Technology Atlanta, Georgia 30332
Rosemarie Szostak ~
Received: July 13, 1992
ADDITIONS AND CORRECTIONS 1992, Volume 96 George R. De Mar&* Yurii
N. Panchdalro, and Alexander V. Abramenkov: Effect of Molecular Geometry Relaxation on the Potential Energy Function of Internal Rotation. Page 21 12. The correct version of Table I is the following:
TABLE I: Calculated Geometrid Parameters of Glyoxal As Optimized at the RHF/631G, RHF/6-31G*, RHF/631G**, and MP2/631G* Levels (in rngetrom and degrees) theoretical level exptl r, (ref 15)
RHF/6-31G
LC-C-0 LC-C-H
1.527 1.109 1.202 121.15' 115.5
1.494 1.081 1.210 120.7 116.5
C-C C-H C-0 LC-C=O LC-C-H
1.544 1.109 1.200 122.5 115.3
1SO2 1.082 1.208 122.7 115.9
parameter C-C C-H
c=o
RHF/6-3 1G**
MP2/6-3 lG*
CCSDT (ref 16)
Trans 1.517 1.091 1.185 121.0 115.4
1.517 1.092 1.185 121.0 115.3
1.513 1.105 1.223 121.2 115.3
1.527 1.102 1.220 121.3 115.3
Cisn 1.529 1.095 1.181 122.1 115.6
1S29 1.095 1.181 122.1 115.6
1.525 1.108 1.220 121.9 115.7
1.541 1.105 1.216 122.7 115.1
RHF/6-31G*
"The experimental structural data which were recalculated in ref 17. It is of interest that they are rather close to the best CCSDT data obtained in ref 16. The basis set dependence of the structural parameters of glyoxal was studied in detail in ref 12.
