A. Kuznetsova, R. Ismagilova, D. Chachkov
Dec 1, 2020
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Journal
Russian Journal of Organic Chemistry
Abstract
Conformational analysis of tris(4-methylphenyl)phosphine and its oxide, sulfide, and selenide has been performed by the dipole moment method and DFT quantum chemical calculations at the B3PW91/ 6-311++G(df,p) level of theory. The title compounds have been found to exist in solution as a single symmetrical conformer with gauche,gauche,gauche orientation of the substituents on the phosphorus atom with respect to the P=X bond (X = LEP, O, S, Se).