PCl3-C6H6 heterodimers: evidence for Pπ phosphorus bonding at low temperatures

A phosphorous trichloride (PCl3)-benzene (C6H6) heterodimer was generated in a low temperature N2 matrix and was characterized using infrared spectroscopy. The structure of the heterodimer produced in the matrix isolation experiment was discerned through ab initio computations. Computations disclose...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2016-07, Vol.18 (28), p.19350-19358
Main Authors: Ramanathan, N, Sankaran, K, Sundararajan, K
Format: Article
Language:English
Subjects:
Bonding
Bonding strength
Computation
Dimers
Energy use
Infrared spectroscopy
Phosphorus
Physical chemistry
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Summary:A phosphorous trichloride (PCl3)-benzene (C6H6) heterodimer was generated in a low temperature N2 matrix and was characterized using infrared spectroscopy. The structure of the heterodimer produced in the matrix isolation experiment was discerned through ab initio computations. Computations disclosed that the experimentally detected dimer is stabilized through strong non-covalent phosphorus bonded Pπ interaction, considered as a class of pnicogen bonding. This experimentally unmapped Pπ interaction so far has been reconnoitered using atoms in molecules and natural bond orbital and energy decomposition analyses. The influence of substitutions on both the PCl3 and C6H6 monomeric units of the heterodimer was subsequently examined to understand the strength of Pπ interaction as a result of these substitutions.
ISSN:1463-9076
1463-9084
DOI:10.1039/c6cp03825e