Computational Study of Hydrogen Bonding in CH3CN•••H-X (X=OH, F, Cl, NH2) Complexes

Authors

  • Dhurba Sapkota Department of Physics, Amrit Campus, Tribhuvan University, Kathmandu, Nepal.
  • Rajendra Parajuli Department of Physics, Amrit Campus, Tribhuvan University, Kathmandu, Nepal.

DOI:

https://doi.org/10.3126/arj.v2i01.40748

Keywords:

Hydrogen bond, Ab initio, Molecular Electrostatic Potential, AIM Theory, BSSE correction

Abstract

In this work, first principles study of acetonitrile complexes (acetonitrile•••H-X, X=F, Cl, NH2, OH) has been carried out using electrostatic potential analysis, ab initio (MP2/6-311++g(2d, 2p), B3LYP/6-311++g(2d, 2p) and AIM theoretical calculations and these calculations confirm the hydrogen bonding interaction for these complexes. The geometrical parameters, binding energy and (3, -1) bond critical points confirm that HF donor is found to form strong hydrogen bond and NH3 donor is found to form weaker hydrogen bond for these complexes.

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Published

2021-11-17

How to Cite

Sapkota, D., & Parajuli, R. (2021). Computational Study of Hydrogen Bonding in CH3CN•••H-X (X=OH, F, Cl, NH2) Complexes. Amrit Research Journal, 2(01), 103–111. https://doi.org/10.3126/arj.v2i01.40748

Issue

Vol. 2 No. 01 (2021)

Section

Articles