Work

Comparison of σ‐hole and π‐hole tetrel bonds in complexes of borazine with TH3F and F2TO/H2TO (T = C, Si, Ge)

Year: 2019

Type: article

Abstract: The complexes between borazine and TH3F/F2TO/H2TO (T = C, Si, Ge) are investigated with high‐level quantum chemical calculations. Borazine has three sites of negative electrostatic potential: the N atom, the ring center, and the H atom of the BH bond, whereas TH3F and F2TO/H2TO provide the σ‐hole and π‐hole, respectively, for the tetrel bond. The N atom of borazine is the favored site for both the σ and π‐hole tetrel bonds. Less‐stable dimers include a σ‐tetrel bond to the borazine ring center and to the BH proton. The π‐hole tetrel‐bonded complexes are more strongly bound than are their σ‐hole counterparts. Due to the coexistence of both T···N tetrel and B···O triel bonding, the complexes of borazine with F2TO/H2TO (T = Si and Ge) are very stable, with interaction energies up to −108 kcal/mol. The strongly bonded complexes are accompanied by substantial net charge transfer from F2TO/H2TO to borazine.

Source: International Journal of Quantum Chemistry

DOI: 10.1002/qua.25910

Authors: Jingru Zhang, Qingze Hu, Qingzhong Li, Steve Scheiner, Shufeng Liu

Institutions: Yantai University, Utah State University, Qingdao University of Science and Technology, Shandong Key Laboratory of Biochemical Analysis

Language: English

Topic: Crystallography and molecular interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

Funders: National Natural Science Foundation of China, Qingdao University of Science and Technology, Qingdao University

Awards: G1003210687, PhXF3形成tetrel bond的作用机制及其在晶体工程中的应用