Effect of External Electric Field on Tetrel Bonding Interactions in (FTF₃···FH) Complexes (T = C, Si, Ge, and Sn).

ABSTRACT: A quantum chemical study was accomplished on the σ-hole interactions of the barely explored group IV elements, for the first time, in the absence and presence of the positively and negatively directed external electric field (EEF). The analyses of molecular electrostatic potential addressed the occurrence of the σ-hole on all the inspected tetrel atoms, confirming their salient versatility to engage in σ-hole interactions. MP2 energetic findings disclosed the occurrence of favorable σ-hole interactions within the tetrel bonding complexes. The tetrel bonding interactions became stronger in the order of C < Si < Ge < Sn for F-T-F₃···FH complexes with the largest interaction energy amounting to -19.43 kcal/mol for the optimized F-Sn-F₃···FH complex under the influence of

SUBMITTER: Ibrahim MAA 

PROVIDER: S-EPMC8495869 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature