Biological and Spectroscopic Investigation of 4 Hydroxyphenylaceticacid - Mani, M. Kavi;Chandran, V. Bala;Narayana, B.
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In this work, the FT-IR and FT-Raman spectra were studied using experimental techniques and theoretical wave numbers are also derived from quantum chemical calculations. The density functional theory (DFT) at the B3LYP method based on the structure optimization was followed by force field calculations. The TD-DFT approach used to find the electronic properties of the HOMO and LUMO energies. These properties are to evaluate the chemical potential, chemical reactivity descriptors, electrophilicity and global hardness in order to understand the various aspects of pharmacological sciences.…mehr

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Produktbeschreibung
In this work, the FT-IR and FT-Raman spectra were studied using experimental techniques and theoretical wave numbers are also derived from quantum chemical calculations. The density functional theory (DFT) at the B3LYP method based on the structure optimization was followed by force field calculations. The TD-DFT approach used to find the electronic properties of the HOMO and LUMO energies. These properties are to evaluate the chemical potential, chemical reactivity descriptors, electrophilicity and global hardness in order to understand the various aspects of pharmacological sciences. Prediction of activity spectra for substances (PASS) was used to get the biological effects of ligand and docking results were also reported. The antibacterial study was reported which can explain that title molecule excellent antibacterial activity against E.coli. Reduced density gradient (RDG) were analyzed to weak interactions such as non-covalent interactions of steric effect and Van der Walls in HPA. Hirshfeld surface analysis of the Fingerprint plots are used to find the bonding interactions and molecular surface analysis then utilized the establishment of relative energies.
Autorenporträt
M.Sc., M.Phil., CSIR UGC NET LECT, PGDCA, HDCA, research scholar- ft, department of physics, Arignar Anna Government Arts College,Musiri,Assistant Professor Cauvery College for Women, Trichy, science article writer, published 12 research articles in reputed journal, Indian leading scientist interviewer, all India radio science knowledge spreader.