Please use this identifier to cite or link to this item:
https://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: | https://hdl.handle.net/10316/18088 | DOI: | 10.1039/F29898501945 | Rights: | openAccess |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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File | Description | Size | Format | |
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J. Chem Soc. Faraday Trans II, 85 (1989) 1945.pdf | 1.12 MB | Adobe PDF | View/Open |
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