Abstract
Proton affinities (PAs) and basicities (GBs) of substituted benzamides in gas phase have been calculated at the DFT/B3LYP level with a 6-311++G(2df,2p)//6-311+G(d,p) basis set. The influence of environment on PAs has been studied by means of SCRF solvent effect computations using PCM solvation model for water solvent. Results reveal that benzamides behave as oxygen base. Theoretical results show a good agreement with the experimental data. A good linear correlations between these quantities and the molecular electrostatic potential and the valence natural atomic orbital energies have been obtained. Substitution effect on PAs, GBs and structural properties has been considered.
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.