Abstract
Interplay between tetrel and halogen bonds in the XCN⋯4-TF3-pyridine⋯XCN (X=Cl, Br; T=C, Si, Ge) and 4-TF3-pyridine⋯XCN⋯4-TF3-pyridine complexes was studied by using quantum chemical methods. The respective binary complexes XCN⋯4-TF3-pyridine and 4-TF3-pyridine⋯XCN have also been investigated. Mutual influence of both interactions has been analyzed in terms of the molecular electrostatic potential, binding distance, binding energy, electron density shift, and energy decomposition. Both the tetrel and halogen bonds have been strengthened in the ternary complexes. The cooperativity of the XCN⋯4-TF3-pyridine⋯XCN complex is more prominent than that of the 4-TF3-pyridine⋯XCN⋯4-TF3-pyridine complex. The variation of molecular electrostatic potentials in the binary complexes and the electron density shift of the complexes well explains this cooperative effect. Energy decomposition analysis revealed that the interactions are mainly dominated by electrostatic contribution; meanwhile, electrostatic contribution, induction, and dispersion enlarged in the ternary complexes.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.