The puckering inversion barrier and vibrational spectrum of

Aug 1, 1992 - Qian-Shu Li , Zhifeng Pu , Yaoming Xie , Paul von Rague Schleyer and .... Michael S. Schuurman , Wesley D. Allen , Paul von Ragué Schleyer ...

Feb 3, 1992 - computer time on the Cray X-MP/416 supercomputer. Grants ... barrier from a combination of TZ(d,p) MP4 and PZ(3d2f,2pld) MP2 results.

apparent absence of puckering structure in the infrared absorp- tion spectrum,8 despite the fact that it is a puckered, nonplanar molecule, with a low barrier to ...

Apr 27, 1999 - However, in contrast to cyclopentene, no cluster of bands that could be assigned to the ring-puckering vibration has been reported in the ...

Jun 3, 2000 - The chair (Ci) conformer is involved at the summit of the barrier. This barrier is significantly lower in energy than the planar ring (C2h) species which appears to be a higher saddle point on the potential energy hypersurface. The calc

represented by the reaction scheme: k x ki k3 kz. X z. XO + ne-. YO. Zo + (1) k2 iky kp in which the concentrations of the species involved are denoted by X, ...

Department of Chemistry, UniVersity of Leicester, Leicester, United Kingdom,. LE1 7RH, and Centre for Molecular Architecture, Central Queensland UniVersity,.

Conformation, Inversion Barrier, and Solvent-Induced Conformational Shift in Exo- and Endo/Exo-Calix[4]arenes. Silvio E. Biali*, Volker Böhmer*, Jörg Brenn, ...

Johannes-Gutenberg-Universität. § Martin-Luther-Universität. X Abstract published in Advance ACS Abstracts, October 15, 1997. (1) For reviews on calixarenes ...

Nov 1, 1987 - The Reactivity of 2-Fluoro- and 2-Chloropyridines toward Sodium Ethoxide: Factors Governing the Rates of Nucleophilic (Het)Aromatic ...