Abstract
AbstractThe 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 CH3, AuPH3, Li, and Na as well as benzene as the π electron donors. A weak tetrel bond (ΔE < 15 kJ/mol) is found between acetylene and tetrel donor molecule TH3F (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 C2Na2‐CH3F. The electron‐donating ability of the AuPH3fragment 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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
