A. H. Maulitz, P. Stellberg, R. Boese
Aug 28, 1995
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Influential Citations
10
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Journal
Journal of Molecular Structure-theochem
Abstract
Abstract The molecular structure of the symmetric triethyl derivatives of boroxin ( 1 ), borazine ( 2 ), s-triazine ( 3 ), and benzene ( 4 ) have been studied by a combination of X-ray structure determinations and ab initio methods. A single crystal structure determination of ( 2 ) and ( 4 ) has been carried out. The molecular symmetry of 1,3,5-triethylbenzene ( C s ) has been experimentally determined to be different in comparison to triethylboroxin and B,B′,B″-triethylborazine ( C 3h ). Ab initio optimizations imposing both symmetries have been carried out at the HF /6–31G(d) level of theory. Natural bond orbital analyses were utilized to establish hyperconjugation to be responsible for the arrangement of the ethyl groups with respect to the plane of the six-membered rings. Various conformers for triethylboroxin have been taken into account. MP 2/6–31G(d) calculations were performed to estimate the relative stability of the different conformers.