Theoretical Study of the Structures of 4-(2,3,5,6-Tetrafluoropyridyl)Diphenylphosphine Oxide and Tris(Pentafluorophenyl)Phosphine Oxide: Why Does the Crystal Structure of (Tetrafluoropyridyl)Diphenylphosphine Oxide Have Two Different P=O Bond Lengths?

The crystal structure of 4-(2,3,5,6-tetrafluoropyridyl)diphenylphosphine oxide (<b>1</b>) contains two independent molecules in the asymmetric unit. Although the molecules are virtually identical in all other aspects, the P=O bond distances differ by ca. 0.02 Å. In contrast, although tri...

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Bibliographic Details

Published in:	Molecules
Main Authors:	Joseph R. Lane, Graham C. Saunders
Format:	Article
Language:	English
Published:	MDPI AG 2020-06-01
Subjects:	phosphine oxides X-ray crystal structure density functional theory calculations
Online Access:	https://www.mdpi.com/1420-3049/25/12/2778