Experimental and Theoretical Conformational Analysis of Tris(4-methylphenyl)phosphine and Its Chalcogenides

Abstract

© 2020, Pleiades Publishing, Ltd. Abstract: Conformational analysis of tris(4-methylphenyl)phosphine and its oxide,sulfide, and selenide has been performed by the dipole moment method and DFTquantum chemical calculations at the B3PW91/ 6-311++G(df,p) level of theory. Thetitle compounds have been found to exist in solution as a single symmetricalconformer with gauche,gauche,gauche orientation ofthe substituents on the phosphorus atom with respect to the P=X bond (X = LEP,O, S, Se).