Tetrel bonding in the realm of transition states favors silicon over Carbon: Role of water as a tetrel spectator in the formation of silaformamide

Sitha, Sanyasi

doi:10.1016/j.comptc.2021.113456

Computational and Theoretical Chemistry

2021

DOI: 10.1016/j.comptc.2021.113456

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Tetrel bonding in the realm of transition states favors silicon over Carbon: Role of water as a tetrel spectator in the formation of silaformamide

Sanyasi Sitha

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Cooperative Effect of Noncovalent Interactions on Tetrel Bonding in Halogenated Silanes

Khera

Goel

2022

ChemPhysChem

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Tetrel bond, a weak noncovalent interaction between the σ‐hole of a Group IV element (silicon in our case) and the cloud of an electronegative element (oxygen in our case) is the focus of this work. The percentage strengthening of tetrel bond has been investigated by optimizing 16 binary complexes of halogenated silane and water of general formula SiXnH4−n−H2O and 16 ternary complexes, of general formula NaX−SiXnH4−n−H2O, where X=F, Cl, Br and I and n=1, 2, 3 and 4 at various levels of theory defined within the formalism of density functional theory (DFT). With the addition of NaX, tetrel bond between Si and O in SiXnH4−n−H2O gets strengthened up to 49 %, owing to cooperativity effect exerted by hydrogen bonding between X and H in the ternary complex NaX−SiXnH4−n−H2O. In the series of complexes studied here, overall stabilization due to cooperativity lies between 10 kJ/mol to 170 kJ/mol. This large extent of reinforcement due to cooperativity has never been showcased before. The exceptional stabilization and reinforcement owe its genesis to the transformation of the ternary complex into a cluster orchestrated by the H‐bonding in most of the cases and covalent bonding in few of the cases.

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Cooperative Effect of Noncovalent Interactions on Tetrel Bonding in Halogenated Silanes

Khera

Goel

2022

ChemPhysChem

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Tetrel bonding in the realm of transition states favors silicon over Carbon: Role of water as a tetrel spectator in the formation of silaformamide

Cited by 1 publication

References 82 publications

Cooperative Effect of Noncovalent Interactions on Tetrel Bonding in Halogenated Silanes

Cooperative Effect of Noncovalent Interactions on Tetrel Bonding in Halogenated Silanes

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