Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/17767
Title: An electronic and vibrational study of the cyclopropenyl ion and its fluoroderivatives
Authors: Galembeck, Sérgio E. 
Fausto, Rui 
Issue Date: 20-Feb-1995
Publisher: Elsevier
Serial title, monograph or event: Journal of Molecular Structure: THEOCHEM
Volume: 332
Abstract: This article presents the results of ab initio SCF-MO calculations on both the electronic structure and vibrational spectra of the cyclopropenyl cation (C3H3+) and its fluoroderivatives, C3H2F+, C3HF2+ and C3F3+. A very simple and unambiguous criterion for choosing the combination of diffuse and polarization functions which, together with the 6311G basis set, best describes the electron distribution in these ions is presented. The electronic structures of the cations are analysed in detail; particular emphasis is given to the analysis of the electronic effects due to successive hydrogen-by-fluorine replacements. The results of vibrational normal mode analysis carried out for all hydrogen-deuterium isotopomers of the studied ions are presented and compared with the available experimental data. The theoretical results are used both to review some band assignments previously proposed for the fluorosubstituted molecules and to give a stronger theoretical foundation to the general interpretation of the vibrational spectra of these compounds
URI: http://hdl.handle.net/10316/17767
DOI: 10.1016/0166-1280(94)03906-2
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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