In silico search for planar hexacoordinate silicon atom: A kinetically viable species. Issue 14 (26th March 2021)

• Record Type: Journal Article
• Authors: Kalita, Amlan J.; Rohman, Shahnaz S.; Kashyap, Chayanika; Ullah, Sabnam S.; Baruah, Indrani; Mazumder, Lakhya J.; Guha, Ankur K.
• Is Part Of: International journal of quantum chemistry. Volume 121:Issue 14(2021)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2021-03-26
• Subjects: hexacoordinate silicon -- kinetically stable -- theoretical; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.26664
• Languages: English
• ISSNs: 0020-7608

Abstract

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 SiAl3 Mg3 H2 + 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. Abstract : Quantum chemical calculations predict a kinetically stable planar hexacoordinate silicon centre.