Sutradhar, D and Bhattarai, S and Parveen, S and Chandra, AK (2020) Comparison between chlorine-shared and Halogen bonds involving substituted phosphabenzene and ClF molecules. In: ACS Omega, 5 (37). pp. 24095-24105.
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Abstract
Ab initio MP2/aug-cc-pVTZ calculations have been carried out in order to study the nature of P···Cl halogen bonding interaction between a phosphorus atom in an aromatic ring in para-substituted phosphabenzene (PPBZ) and ClF molecule. The interaction of PPBZ with ClF results in two different types of complexes: (i) complex formation through the chlorine-shared halogen bond (T1-X-PPBZ·ClF) and (ii) complex formation via halogen-πinteraction (T2-X-PPBZ·ClF). T1-X-PPBZ·ClF complexes are found to be more stable than the T2-X-PPBZ·ClF complexes. This work also presents a general criterion to distinguish a chlorine-shared halogen bond from a traditional halogen bond and sheds light on the formation of the chlorine-shared halogen bond. The binding energy of T1-X-PPBZ·ClF complexes correlates well with the negative electrostatic potential of the P atom and PA value of the substituted PPBZ. The properties of both T1-X-PPBZ·ClF and T2-X-PPBZ·ClF complexes are analyzed using atom-in-molecule, natural bond orbital, and symmetry-adapted perturbation theory calculations. The variation of the Cl-F bond distances and the redshifts of the ν(ClF) vibration resulting from the interaction with PPBZs are discussed. Copyright © 2020 American Chemical Society.
| Item Type: | Journal Article |
|---|---|
| Publication: | ACS Omega |
| Publisher: | American Chemical Society |
| Additional Information: | The copyright for this article belongs to the Author(s). |
| Department/Centre: | Division of Chemical Sciences > Solid State & Structural Chemistry Unit |
| Date Deposited: | 13 Jan 2023 04:23 |
| Last Modified: | 13 Jan 2023 04:23 |
| URI: | https://eprints.iisc.ac.in/id/eprint/79072 |
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