In silico search for planar hexacoordinate silicon atom: A kinetically viable species

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 c...

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Bibliographic Details
Published in:International journal of quantum chemistry 2021-07, Vol.121 (14), p.n/a
Main Authors: Kalita, Amlan J., Rohman, Shahnaz S., Kashyap, Chayanika, Ullah, Sabnam S., Baruah, Indrani, Mazumder, Lakhya J., Guha, Ankur K.
Format: Article
Language:English
Subjects:
Aluminum
Chemistry
Density functional theory
Dynamic stability
hexacoordinate silicon
kinetically stable
Molecular dynamics
Physical chemistry
Planar structures
Quantum physics
Searching
Silicon
Structural stability
theoretical
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Summary: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 simulations reveal that the phSi structure can be maintained up to 20 ps at 400 K. The formation of multiple bonds between the central silicon atom and framework aluminum atom is the key stabilizing factor for the planar structure. Quantum chemical calculations predict a kinetically stable planar hexacoordinate silicon centre.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.26664