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Tuning of halogen-bond strength: Comparative role of basicity and strength of σ-hole

Bhattarai, S and Sutradhar, D and Chandra, AK (2021) Tuning of halogen-bond strength: Comparative role of basicity and strength of σ-hole. In: Journal of Molecular Structure, 1223 .

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Official URL: https://doi.org/10.1016/j.molstruc.2020.129239


A theoretical study has been carried out on the N…Cl halogen bonded complexes between various halomethanes and ammonia derivatives at the MP2=Full/aug-cc-pVTZ level. The binding energy of these complexes is found to correlate well with the positive electrostatic potential (Vmax) on the Cl atom and the proton affinity of the N-bases. The comparative role of Vmax on Cl atom and the proton affinity of N-bases in stabilizing the halogen bonded complexes are explored. Strength of the σ−hole is more important in determining the electrostatic interaction energy than the basicity of electron donor.

Item Type: Journal Article
Publication: Journal of Molecular Structure
Publisher: Elsevier B.V.
Additional Information: The copyright for this article belongs to Elsevier B.V.
Keywords: Ammonia; Binding energy; Electrostatics, Cl atoms; Electron donors; Electrostatic interaction energy; Electrostatic potentials; Halomethanes; Proton affinity; Theoretical study, Halogen compounds
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 08 Mar 2023 13:03
Last Modified: 08 Mar 2023 13:03
URI: https://eprints.iisc.ac.in/id/eprint/80873

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