Density functional theory study of triphenyl phosphite: molecular flexibility and weak intermolecular hydrogen bonding.
The high conformational flexibility of triphenyl phosphite (TPP) is investigated by density functional theory (DFT) calculations. First, through a scan of the molecular potential energy surface, we bring to light a new stable conformation of an isolated molecule, not yet encountered in the crystal states of TPP. Different relevant conformations of the TPP monomer in the gas state are further presented and discussed in terms of molecular structure, relative energy, and dipole moments. Second, we considered dimer and trimer of TPP starting from their structural topology within the hexagonal crystal, which is characterized by the existence of molecular rods. It is shown that weak C-H...O intermolecular hydrogen bonds in TPP cannot definitely be excluded, and finally this point is discussed in the scope of the glacial state problem.
Hernandez
Olivier J
OJ
Equipe Matériaux Inorganiques: Chimie Douce et Réactivité, Sciences Chimiques de Rennes, UMR 6226 CNRS-Université de Rennes 1, Bât. 10B, campus de Beaulieu, 263 avenue du Général Leclerc, F-35042 Rennes, France. olivier.hernandez@univ-rennes1.fr
Boucekkine
Abdou
A
Hédoux
Alain
A