Premium
Prominent enhancing effects of substituents on the strength of π···σ‐hole tetrel bond
Author(s) -
Wei YuanXin,
Li HaiBei,
Cheng JianBo,
Li WenZuo,
Li QingZhong
Publication year - 2017
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25448
Subject(s) - acetylene , molecule , benzene , crystallography , atom (system on chip) , atoms in molecules , acceptor , alkali metal , bond strength , chemistry , materials science , organic chemistry , physics , adhesive , layer (electronics) , computer science , embedded system , condensed matter physics
The potential applications of tetrel bonds involving π‐molecules in crystal materials and biological systems have prompted a theoretical investigation of the strength of π···σ‐hole tetrel bond in the systems with acetylene and its derivatives of CH 3 , AuPH 3 , Li, and Na as well as benzene as the π electron donors. A weak tetrel bond (Δ E < 15 kJ/mol) is found between acetylene and tetrel donor molecule TH 3 F (T = C, Si, Ge, Sn, and Pb). All substituents strengthen the π tetrel bond, but the electron‐donating sodium atoms have the largest enhancing effect and the interaction energy is up to about 24 kJ/mol in C 2 Na 2 ‐CH 3 F. The electron‐donating ability of the AuPH 3 fragment is intermediate between the methyl group and alkali metal atom. The origin of the stability of the π tetrel‐bonded complex is dependent on the nature of the tetrel donor and acceptor molecules and can be regulated by the substituents.