Abstract
The hybrid Hartree−Fock density functional theory (HF-DFT) method was employed with the combined use of CEP-121G(d,p) for H, N, F, and Cl, and RCEP(d) for Br and I to produce the equilibrium structures for both component molecules and the title charge-transfer (CT) complexes. Results are close to experimental data. The intermolecular stretching force constant k derived from the parabolic fit of its energy curve is parallel to the experimental value. The excellent linear relationship between the calculated k and the binding energy EB shows the consistency of the present work in describing the intermolecular bonding intensity. The step-by-step charge-transfer model was proposed to directly evaluate the extent of intra- and intermolecular CT. The intermolecular CT amount, δ1, is not large, in accordance with the weak bonding in the complex. But the CT effect is found to be significant in determining the bonding strength. δ1 is parallel to the dipole moment of the complex. The change of the total dipole momen...
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.