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In silico search for planar hexacoordinate Silicon atom: A kinetically viable species
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  • Amlan Kalita,
  • Shahnaz Rohman,
  • Chayanika Kashyap,
  • Sabnam Ullah,
  • Indrani Baruah,
  • Lakhya Mazumder,
  • Ankur Guha
Amlan Kalita
Cotton University
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Shahnaz Rohman
Cotton University
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Chayanika Kashyap
Cotton University
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Sabnam Ullah
Cotton University
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Indrani Baruah
Cotton University
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Lakhya Mazumder
Cotton University
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Ankur Guha
Cotton University
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Abstract

In silico search for planar hexacoordinate silicon center has been initiated by global minimum screening with density functional theory and energy refinement using coupled cluster theory. The search resulted in a local minimum of SiAl3Mg3H2+ structure which contains a planar hexacoordinate silicon center (phSi). The phSi structure is 5.8 kcal/mol higher in energy than the global minimum. However, kinetic studies reveal that the local minimum structure has enough stability to be detected experimentally. Born-Oppenheimer molecular dynamics (BOMD) simulations reveal that the phSi structure can be maintained up to 400 K. The formation of multiple bonds between the central silicon atom and framework aluminium atom is the key stabilizing factor for the planar structure.

Peer review status:ACCEPTED

22 Jan 2021Submitted to International Journal of Quantum Chemistry
23 Jan 2021Submission Checks Completed
23 Jan 2021Assigned to Editor
23 Jan 2021Reviewer(s) Assigned
03 Feb 2021Review(s) Completed, Editorial Evaluation Pending
03 Feb 2021Editorial Decision: Revise Minor
04 Feb 20211st Revision Received
06 Feb 2021Submission Checks Completed
06 Feb 2021Assigned to Editor
08 Feb 2021Reviewer(s) Assigned
15 Feb 2021Review(s) Completed, Editorial Evaluation Pending
15 Feb 2021Editorial Decision: Revise Major
18 Feb 20212nd Revision Received
19 Feb 2021Submission Checks Completed
19 Feb 2021Assigned to Editor
19 Feb 2021Reviewer(s) Assigned
07 Mar 2021Review(s) Completed, Editorial Evaluation Pending
08 Mar 2021Editorial Decision: Revise Major
12 Mar 20213rd Revision Received
13 Mar 2021Assigned to Editor
13 Mar 2021Submission Checks Completed
16 Mar 2021Reviewer(s) Assigned
16 Mar 2021Review(s) Completed, Editorial Evaluation Pending
16 Mar 2021Editorial Decision: Accept