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

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

Affiliation:	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.

Keywords:
本文献已被 ScienceDirect 等数据库收录！

设为首页 | 免责声明 | 关于勤云 | 加入收藏