title: Tetrel-hydride interaction between XH₃F (X = C, Si, Ge, Sn) and HM (M = Li, Na, BeH, MgH).
abstract: A tetrel-hydride interaction was predicted and characterized in the complexes of XH3F···HM (X = C, Si, Ge, Sn; M = Li, Na, BeH, MgH) at the MP2/aug-cc-pVTZ level, where XH3F and HM are treated as the Lewis acid and base, respectively. This new interaction was analyzed in terms of geometrical parameters, interaction energies, and spectroscopic characteristics of the complexes. The strength of the interaction is essentially related to the nature of X and M groups, with both the larger atomic number of X and the increased reactivity of M giving rise to a stronger tetrel-hydride interaction. The tetrel-hydride interaction exhibits similar substituent effects to that of dihydrogen bonds, where the electron-donating CH3 and Li groups in the metal hydride strengthen the binding interactions. NBO analyses demonstrate that both BD(H-M) → BD*(X-F) and BD(H-M) → BD*(X-H) orbital interactions play the stabilizing role in the formation of the complex XH3F···HM (X = C, Si, Ge, and Sn; M = Li, Na, BeH, and MgH). The major contribution to the total interaction energy is electrostatic energy for all of the complexes, even though the dispersion/polarization parts are nonnegligible for the weak/strong tetrel-hydride interaction, respectively.
authors.affiliation: †The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, People's Republic of China.
authors.forename: Qing-Zhong
authors.initials: QZ
authors.lastname: Li
authors.affiliation: †The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, People's Republic of China.
authors.forename: Hong-Ying
authors.initials: HY
authors.lastname: Zhuo
authors.affiliation: ‡School of Ocean, Shandong University, Weihai 264209, People's Republic of China.
authors.forename: Hai-Bei
authors.initials: HB
authors.lastname: Li
authors.affiliation: †The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, People's Republic of China.
authors.forename: Zhen-Bo
authors.initials: ZB
authors.lastname: Liu
authors.affiliation: †The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, People's Republic of China.
authors.forename: Wen-Zuo
authors.initials: WZ
authors.lastname: Li
authors.affiliation: †The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005, People's Republic of China.
authors.forename: Jian-Bo
authors.initials: JB
authors.lastname: Cheng