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Viability of half-sandwich complex of heavier group-14 elements (Si-Pb) with neutral Be3 ring and its potential application as H2 storage material
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  • Amlan Kalita,
  • Priyanka Dutta,
  • Farnaz Yashmin,
  • Ritam Borah,
  • Rinu Deka,
  • Ankur Guha
Amlan Kalita
Cotton University
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Priyanka Dutta
Cotton University
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Farnaz Yashmin
Cotton University
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Ritam Borah
Cotton University
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Rinu Deka
Cotton University
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Ankur Guha
Cotton University
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Abstract

Quantum chemical calculations were carried out to establish the half-sandwich structural behaviour between heavier group-14 elements (Si-Pb) and neutral Be3 ring. The proposed complexes are found to be global minima on the potential energy surface. Quantum chemical investigation revealed that the complexes found possess high bond dissociation energy and also favorable thermodynamics of their formation. The complexes were also found to possess significant aromatic behaviour. In addition, the half-sandwich complexes were found to possess promising chemical properties to be useful for potential H2 storage material under reversible conditions.

Peer review status:UNDER REVIEW

05 Oct 2021Submitted to International Journal of Quantum Chemistry
05 Oct 2021Submission Checks Completed
05 Oct 2021Assigned to Editor
05 Oct 2021Reviewer(s) Assigned
05 Oct 2021Review(s) Completed, Editorial Evaluation Pending
05 Oct 2021Editorial Decision: Revise Minor
15 Oct 20211st Revision Received
18 Oct 2021Submission Checks Completed
18 Oct 2021Assigned to Editor
18 Oct 2021Reviewer(s) Assigned