Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/18088
Title: s-cis and s-trans Conformers of Formic, Thioformic and
Authors: Fausto, R. 
Carvalho, L. A. E. Batista de 
Teixeira-Dias, J. J. C. 
Ramos, M. N. 
Issue Date: 1989
Publisher: Royal Society of Chemistry
Serial title, monograph or event: J. Chem. Soc., Furuduy Trans. 2,
Volume: 85
Abstract: Ab initio SCF-MO calculations have been carried out for formic, thioformic and dithioformic acids using the 6-31G* basis set. Fully optimized geometries, atomic charges, relative stabilities and harmonic force fields for s-cis and s-trans conformers of these molecules have been determined and the effects of oxygen-by-sulphur substitution analysed. A realistic description of the molecular charge distribution can be reached by introducing a quantum-mechanical correction to the Mulliken atomic charges, derived from the 'charge'-'charge flux'-'overlap' (CCFO) model. Unlike reported theoretical results, the present ab initio calculations yield relative stabilities of the thioformic acid conformers in agreement with experiment [s-cis (thiol) > s-trans(thio1) > s-cis(thione) > s-trans(thione)]. The success of these ab initio calculations should be partially ascribed to the inclusion of polarization functions on all non-hydrogen atoms.
URI: http://hdl.handle.net/10316/18088
DOI: 10.1039/F29898501945
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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