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Behavior of HF and (HF)2 inside a fullerene cage: A benchmarking study using different density functionals
  • Arpita Poddar,
  • Ramachandran CN,
  • Pratim Chattaraj
Arpita Poddar
Indian Institute of Technology Kharagpur

Corresponding Author:arpita1995poddar@gmail.com

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Ramachandran CN
Indian Institute of Technology Roorkee
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Pratim Chattaraj
Indian Institute of Technology-Kharagpur
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Abstract

A proper benchmarking on the properties of HF and its dimer inside C60 using density functional theory (DFT) based approaches is presented. For this purpose, 10 different DFT functionals following Jacob’s Ladder have been chosen. Geometrical parameters, viz., bond length, bond angle, etc., and dipole moment have been computed. Two types of orientations, viz., L-shaped and anti-parallel of (HF)2 inside C60 are considered, the latter with an extremely short hydrogen bond. HF bond lengths are elongated upon encapsulation in comparison to its free state analogue. The calculated stability of HF@C60 is functional dependent whereas, (HF)2C60 is thermodynamically unstable for all the functionals. The kinetic stability of (HF)2@C60 is observed through ADMP simulation at 300K temperature. The red shift in HF stretching frequencies is noticed in all cases. NCI analysis exhibits a non-covalent type interaction between HF dimer and the C60 cage. The total interaction energy is found to be negative for HF@C60. EDA analysis showed a high value of repulsive ΔEpauli which makes the (HF)2@C60 system unstable except for the functional BP86-D3 of GGA family. Furthermore, QTAIM analysis is performed and confirmed the presence of (3, -1) bond critical point along the hydrogen bond region for L-shaped (HF)2C60.
13 Oct 2022Submitted to International Journal of Quantum Chemistry
13 Oct 2022Review(s) Completed, Editorial Evaluation Pending
15 Oct 2022Submission Checks Completed
15 Oct 2022Assigned to Editor
19 Oct 2022Reviewer(s) Assigned
19 Oct 2022Reviewer(s) Assigned
31 Oct 2022Editorial Decision: Revise Minor
02 Nov 20221st Revision Received
02 Nov 2022Review(s) Completed, Editorial Evaluation Pending
03 Nov 2022Submission Checks Completed
03 Nov 2022Assigned to Editor
03 Nov 2022Reviewer(s) Assigned
21 Nov 2022Editorial Decision: Revise Minor
28 Nov 20222nd Revision Received
28 Nov 2022Review(s) Completed, Editorial Evaluation Pending
29 Nov 2022Submission Checks Completed
29 Nov 2022Assigned to Editor
29 Nov 2022Reviewer(s) Assigned