Abstract
Sulfa drug Schiff base complexes of oxovanadium are counted among highly significant molecular scaffolds of industrial and medicinal relevance. In order to present a theoretical validation of our earlier reported complex of this sort herein, a comparative experimental theoretical investigation of N-(salicylidene)sulfanilamide Schiff base and its oxovanadium(IV) complex, [VO(sal-snm)2(H2O)] based on density functional theory calculations using the B3LYP as functional and 6-31++G(d,p) (for ligand)/LANL2DZ (for Vanadium) basis set is being reported. The calculated vibrational frequencies have been compared with experimental FT-IR spectra of the selected compounds. The Molecular geometry optimizations, frontier orbital analysis, hyperpolarizability calculations and molecular electrostatic surface potential (MESP) topologies of the title compounds have been sought in this work. From the molecular geometrical optimization of the oxovanadium(IV) complex a suitable octahedral structure has been confirmed. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecules. The Non-linear optical properties encompassing the applicability of electric dipole moment (μ), polarizability (α), mean polarizability (Δα) and hyperpolarizability (β0) values have been evaluated through quantum chemical calculations.
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.