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- W2016238169 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 (Cs) has been experimentally determined to be different in comparison to triethylboroxin and B,B′,B″-triethylborazine (C3h). 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. MP2/6–31G(d) calculations were performed to estimate the relative stability of the different conformers." @default.
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- W2016238169 date "1995-08-01" @default.
- W2016238169 modified "2023-10-11" @default.
- W2016238169 title "Hyperconjugation as a driving force for the different conformation of symmetric triethyl derivatives of boroxin, borazine, benzene and triazine" @default.
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- W2016238169 doi "https://doi.org/10.1016/0166-1280(94)04054-v" @default.
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