Molecular mechanics calculations for conformational energies and torional force constants in fluoro propenes and butenes期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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Molecular mechanics calculations for conformational energies and torional force constants in fluoro propenes and butenes

Institution:	1. School of Public Administration, China University of Geosciences, Wuhan, 430074, China;2. Key Laboratory of the Ministry of Natural Resources for Research on Rule of Law, Wuhan, 430074, China;3. School of Geographical Sciences and Urban Planning, Arizona State University, Tempe, AZ, 85281, United States of America;2. Department of Food Science, Stellenbosch University, Private Bag X1, Matieland (Stellenbosch) 7602, South Africa;3. Department of Biochemistry, Stellenbosch University, Private Bag X1, Matieland (Stellenbosch) 7602, South Africa;4. Institute of Biomedical and Microbial Biotechnology, Cape Peninsula University of Technology, PO Box 1906, Bellville 7535, South Africa

Abstract:	Experimental data on conformational energies of the molecules FH₂CHCCH₂, FH₂CFCCH₂, FH₂C(CH₃)C&.dbnd;CH₂ trans-FH₂CHCC(CH₃)H have been used to establish parameter values for the nonbonding atom ⋯ atom interaction F ⋯ C(sp²) within the Morse potential formulation. Torsional potentials have been calculated for the four molecules mentioned above and in addition for cis- and trans-FH₂CHCCHF, (FH₂C)₂CCH₂, cis-FH₂CHCCHCH₂F, CH₃FCHHCCH₂ and FH₂CCH₂HCCH₂. Calculated results have been compared with experimental values. Torsional force constants for the molecules have been obtained. A comparison between fluoro, chloro and bromo compounds is presented.

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