Contribution of Nonaxial n → σ* Orbital Interactions in Tetrel Bonding: A Case Study on Si…N Interactions.

ABSTRACT: The formation of a σ-hole interaction is typically associated with a corresponding n → σ* orbital interaction. This study examines the role of these n → σ* interactions in stabilizing Si…N tetrel bonding within various dimeric complexes. While conventional n → σ* orbital overlap along the tetrel bonding axis is observed as expected, the findings highlight the presence and significant contribution of additional nonaxial n → σ* orbital interactions in sp³-hybridized silicon dimers. Traditional theories of tetrel bonding emphasize linear interactions along the σ-hole axis, characterized by direct head-to-head n → σ* overlaps. However, this study reveals that nonaxially oriented σ* orbitals of the tetrel atom can also substantially interact with electron donors, significantly enhanc

SUBMITTER: Vasarla AD 

PROVIDER: S-EPMC12447117 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature