The rotational barrier in dimethyl acetylene and related molecules |
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| Authors: | Peter A Kollman Charles F Bender John McKelvey |
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| Institution: | School of Pharmacy, Department of Pharmaceutical Chemistry, University of California, San Francisco, California 94143, USA;Department of Chemistry, Lawrence Livermore Laboratory, Livermore, California, USA;Department of Chemistry, University of California, Berkeley, California, USA |
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| Abstract: | The rotational barriers in dimethyl acetylene (CH3CCCH3), diamino acetylene (H2NCCNH2), dihydroxy acetylene (HOCCOH), methyl trifluoro methyl acetylene (CF3CCCH3), silyl methyl acetylene (SiH3CCH3), propene, cis and trans 2-butene and ethane were studied by ab initio molecular orbital methods using various basis sets. The eclipsed structure for dimethyl acetylene and its CF3 and SiH3 analogs was found to be the most stable, as has been inferred from experimental work, and the barrier height for these compounds has been predicted. The barriers in the OH and NH2 substituted acetylenes, propene, butene and ethane were studied in order to more clearly understand the important influences in determining the barrier mechanism; specifically, the delocalized molecular orbital and Pauling VB model have been compared. |
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