Abstract
The complexes F2XO⋯NCH⋯NCH and F2XO⋯HCN⋯HCN (X=C and Si) have been studied by quantum chemical calculations at the MP2/aug-cc-pVTZ level. These four trimers show similar stability except F2SiO⋯HCN⋯HCN. The C–H⋯N hydrogen bond is enhanced by the presence of tetrel bond in F2XO⋯NCH⋯NCH. Interestingly, the stronger tetrel bond in F2SiO⋯NCH⋯NCH exhibits a greater enhancement than the weaker one in F2CO⋯NCH⋯NCH. The positive cooperativity is mainly attributed to the polarization and dispersion energies in the former but to the polarization energy in the latter. The tetrel bond and CH⋯O hydrogen bond are also strengthened each other in HCN⋯F2XO⋯HCN. The tetrel bonds are weakened in HCN⋯F2XO⋯NCH, where the weakening is caused mainly by electrostatic energy for HCN⋯F2CO⋯NCH and by electrostatic and polarization energies for HCN⋯F2SiO⋯NCH. The CH⋯N and CH⋯O hydrogen bonds show a positive cooperative effect in F2XO⋯HCN⋯HCN due to the polarization interaction.
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.
