Abstract
2-Hydroxybenzhydrazied (2HBD) molecule was chosen to perform geometrical optimization and vibrational spectral analysis by DFT/B3LYP/6-311++G(d,p) set. The experimental FT-IR and FT-Raman spectra have been compared with the computationally obtained results. The structure parameters of 2HBD have been theoretically observed and compared with experimentally achieved data. The electron charge transitions of frontier molecular orbital (HOMO–LUMO), important chemical reactivity parameters have been studied. The antibacterial and antifungal activities of 2HBD were studied using molecular docking program and their values were compared with their experimental results.
Sign-in/Register to access full text options 
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.
