Indian Journal of Science and Technology
Year: 2022, Volume: 15, Issue: 45, Pages: 2500-2507
P R Babila1*, E S Ashlin2, G Edwin Sheela3
1Reg.No:19123092132011, Research scholar, Department of Physics and Research Centre, Muslim Arts College (Affiliated to Manonmaniam Sundaranar University, Tirunelveli), Thiruvinthancode, 629 174, Tamilnadu, India
2Reg.No:19123092132010, Research scholar, Department of Physics and Research Centre,Muslim Arts College, (Affiliated to Manonmaniam Sundaranar University, Tirunelveli), Thiruvinthancode, 629 174, Tamilnadu, India
3Associate Professor, Department of Physics and Research Centre, Muslim Arts College (Affiliated to Manonmaniam Sundaranar University, Tirunelveli), Thiruvinthancode, 629 174,, Tamilnadu, India
Email: [email protected]
Received Date:15 May 2022, Accepted Date:30 September 2022, Published Date:07 December 2022
Objectives: To find the (2R, 3R)-Butanediol bis (methanesulfonate) (BBM) to be the most bioactive through DFT calculations and multi-spectroscopic investigations. Methods: BBM molecule was characterized by multi-spectroscopic investigations (FT-IR, FT-Raman, UV-Vis) and quantum chemical computations employing density functional theory with wB97XD and cam-B3LYP basis functional. Findings: The assignments of vibrational spectral features were made with the help of Gar2ped, which incorporates the Scaled Quantum Mechanical Force Field (SQMFF) methodology. The absolute energy gap between the frontier molecular orbitals (HOMO and LUMO) at room temperature and reactivity descriptors confirm that the molecule BBM is chemically active, to realize the charge transfer within the molecule and shows the best bioactive molecule. Moreover, the weak intramolecular interaction and evaluate the intermolecular interaction (hydrogen bonds) were revealed from quantum topological atoms in molecules and reduced density gradient plots. Novelty: BBM molecule was found to very good bioactive molecules, given the results of vibrational, topological, quantum computational methods and RDG analysis.
Keywords: BBM; DNA; SQMFF; HOMO; LUMO
© 2022 Babila et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. Published By Indian Society for Education and Environment (iSee)
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