A. Kuznetsova, D. Chachkov, N. Belogorlova
Aug 1, 2021
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Journal
Russian Journal of Organic Chemistry
Abstract
The polarity and structure of tri(1- or 2-naphthyl)phosphines and their chalcogenides were determined by the methods of dipole moments, IR spectroscopy, and DFT quantum-chemical calculations at the B3PW91/6-311++G(df,p) level of theory. In solution, tri(1-naphthyl)phosphine prefers a single conformer with a gauche,gauche,gauche orientation of the substituents at the phosphorus. Tri(2-naphthyl)phosphine, as well as both phosphine chalcogenides exist as equilibrium mixtures of several forms with a propeller arrangement of the substituents and a cis or gauche orientation of the Csp2‒Csp2 and P=X (X = LEP, O, S, Se) bonds.