A valence bond theory treatment of tetrel bonding interactions

作者：Laconsay Croix J; Galbraith John Morrison^*

来源：Computational and Theoretical Chemistry, 2017, 1116: 202-206.

DOI：10.1016/j.comptc.2017.02.017

• Valence bond theory
• Tetrel bonds
• Noncovalent interactions
• sigma-Hole

Long range noncovalent interactions in H3Y...TrH3X molecules (Y = N, P, As; Tr = C, Si, Ge; X = F, CI, Br) have been studied using valence bond methods in order to further the understanding of tetrel (group IV) bonding. It is shown that incorporating electron correlation through the breathing orbital valence bond method is required in order to reproduce tetrel bond energy trends obtained by density functional theory. Tetrel bonds are formed by donation of the Y lone pair into a a-hole on the Tr atom and their strength depends on the donor strength of the Y atom and the Tr/X electronegativity difference. Charge transfer valence bond structures are shown to be important, indicating that electron transfer is the driving force behind tetrel bonds rather than electrostatics.

• 出版日期2017-9-15