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In-Silico Exploration of Noble Gas Dimer Enforced By Non-Covalent Interaction
  • Lakhya Mazumder,
  • Farnaz Yashmin,
  • Pankaz Sharma
Lakhya Mazumder
Cotton University

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Farnaz Yashmin
Cotton University
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Pankaz Sharma
Cotton University
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Density functional calculations have been carried out to investigate the possibility of trapping of noble gas dimers by cyclo[18]carbon dimer. Parallel-displaced conformation of the cyclo[18]carbon dimer is found to be the minimum energy structure. Non-covalent interaction is found to hold the noble gas dimers. The lighter noble gases (He, Ne) posses repulsive interactions, the heavier one (Ar, Kr) are held by attractive interactions forming genuine bonds. Each of the noble gas atoms in turn forms non-covalent interaction with the cyclo[18]carbon monomers. The bond dissociation energy of the noble gas dimers dramatically increases inside the cyclo[18]carbon dimer. Energy decomposition analysis reveals that dispersion plays the major role towards the stabilization energy.
07 May 2022Submitted to International Journal of Quantum Chemistry
09 May 2022Submission Checks Completed
09 May 2022Assigned to Editor
24 Jun 2022Reviewer(s) Assigned
12 Jul 2022Review(s) Completed, Editorial Evaluation Pending
13 Jul 2022Editorial Decision: Revise Major
20 Aug 20221st Revision Received
23 Aug 2022Submission Checks Completed
23 Aug 2022Assigned to Editor
23 Aug 2022Reviewer(s) Assigned
08 Sep 2022Review(s) Completed, Editorial Evaluation Pending
08 Sep 2022Editorial Decision: Accept