Evidence for phosphorus bonding in phosphorus trichloride-methanol adduct: a matrix isolation infrared and ab initio computational study

The Journal of Physical Chemistry. a
Prasad Ramesh JoshiK Sankaran

Abstract

The weak interaction between PCl3 and CH3OH was investigated using matrix isolation infrared spectroscopy and ab initio computations. In a nitrogen matrix at low temperature, the noncovalent adduct was generated and characterized using Fourier transform infrared spectroscopy. Computations were performed at B3LYP/6-311++G(d,p), B3LYP/aug-cc-pVDZ, and MP2/6-311++G(d,p) levels of theory to optimize the possible geometries of PCl3-CH3OH adducts. Computations revealed two minima on the potential energy surface, of which, the global minimum is stabilized by a noncovalent P···O interaction, known as a pnictogen bonding (phosphorus bonding or P-bonding). The local minimum corresponded to a cyclic adduct, stabilized by the conventional hydrogen bonding (Cl···H-O and Cl···H-C interactions). Experimentally, 1:1 P-bonded PCl3-CH3OH adduct in nitrogen matrix was identified, where shifts in the P-Cl modes of PCl3, O-C, and O-H modes of CH3OH submolecules were observed. The observed vibrational frequencies of the P-bonded adduct in a nitrogen matrix agreed well with the computed frequencies. Furthermore, computations also predicted that the P-bonded adduct is stronger than H-bonded adduct by ∼1.56 kcal/mol. Atoms in molecules and natural bond...Continue Reading

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Feb 28, 2016·Journal of Molecular Modeling·Qingjie Tang, Qingzhong Li
Jan 2, 2016·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·N RamanathanEluvathingal D Jemmis
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Jul 5, 2016·Physical Chemistry Chemical Physics : PCCP·N RamanathanK Sundararajan
Jan 27, 2019·Chemistry : a European Journal·Réka MokraiDominikus Heift
Dec 18, 2019·Physical Chemistry Chemical Physics : PCCP·N RamanathanK Sundararajan
Jun 8, 2017·The Journal of Physical Chemistry. a·Peiwen WangYizhen Tang

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