A5000318195- Nonlinear Optical Materials Research
- Free Radicals and Antioxidants
- Photochemistry and Electron Transfer Studies
- Synthesis and biological activity
- Metal complexes synthesis and properties
- Crystal structures of chemical compounds
- Molecular spectroscopy and chirality
- Crystallography and molecular interactions
- Structural and Chemical Analysis of Organic and Inorganic Compounds
- Computational Drug Discovery Methods
- Biodiesel Production and Applications
- Spectroscopy and Quantum Chemical Studies
- Perovskite Materials and Applications
- Organometallic Compounds Synthesis and Characterization
- Spectroscopy and Laser Applications
- Protein Interaction Studies and Fluorescence Analysis
- Nonlinear Optical Materials Studies
- Chemical synthesis and pharmacological studies
- Advanced Chemical Physics Studies
- Boron and Carbon Nanomaterials Research
- Gold and Silver Nanoparticles Synthesis and Applications
- Analytical Chemistry and Chromatography
- Synthesis and Characterization of Heterocyclic Compounds
- Phytochemicals and Antioxidant Activities
- Molecular Spectroscopy and Structure
Moore College
2025
University of Kerala
2017
Kerala State Council for Science, Technology and Environment
2017
Government Medical College
2013-2014
Abstract This study presents a theoretical exploration of light-matter interaction in crystal (CuCl2 4-Aminoacetophenone) and cocrystal 4-Aminoacetophenone 1,4-diiodotetraflourobenzene) systems using the Density functional theory (DFT) approach. The findings not only identify realistic charge transfer channels within these but also reveal their implications for field materials science. natural bond orbital analysis on molecules shows that copper atoms produce lone pair interactions construct...
The absolute rate constants for the reaction of H atoms with methyl- and vinyl-halides have been determined using esr spectroscopy a conventional gas flow system. at 298 ± 2 K pressure 0.55 Torr are methane, (1.7 0.3) × 10 −17 ; ethane, (2.3 0.5) methylfluoride, (4 3) −15 methylchloride, (8 2) −16 methylbromide, (2.1 0.6) −14 vinylfluoride, (1.47 0.02) −13 vinylchloride, (1.66 0.08) vinylbromide (4.07 0.73) in units cm 3 molecule −1 s .
FT-Raman and FT-IR spectra of the 7-aminoflavone have been recorded analysed. The detailed interpretation vibrational has carried out with aid normal coordinate analysis following scaled quantum mechanical force field methodology. various intramolecular interactions that are responsible for stabilisation molecule were revealed by natural bond orbital analysis. obtained wavenumbers optimised geometric parameters observed to be in good agreement experimental data. carbonyl stretching...
Glycyl-L-Valine (GLV) crystals were grown using distilled water as the solvent at room temperature by solution growth technique. Powder X-ray diffraction confirms crystalline quality of GLV crystal. The molecular structure crystal was identified 13C NMR spectral studies. nonlinear optical (NLO) behavior found to be ∼4.3 times greater than that potassium dihydrogen orthophosphate. FT-Raman and FT-IR spectra recorded complete functional group assignment determined vibrational bands have been...
Abstract The optimized geometry, FT‐Raman, FT‐IR, surface‐enhanced Raman scattering, UV‐Vis spectra, frontier molecular orbital analysis, electrostatic potential and local global reactivity descriptors of diphenylhydantoin (DPH) diphenylhydantoin@AuNPs ( DPHA) molecule have been investigated with the help density functional theory method (B3LYP/6‐31++G [d,p] together LANL2DZ) was compared analyzed corresponding experimental data in order to identify their structural bonding features...
Abstract The adsorption behavior of a lung cancer agent, Dianhydro‐D‐glucitol (DIS) on gold nanoparticles (AuNPs) was studied using surface‐enhanced Raman scattering techniques. stabilized geometry, inter‐ and intra‐molecular hydrogen bond, harmonic vibrational wavenumbers DIS adsorbed AuNPs (DISA) surface have been investigated with the help density functional theory (DFT) method. stability molecules arising from stereoelectronic interactions, leading to its bioactivity, has confirmed...
Abstract The adsorption properties of the lung cancer agent indapamide (IND) on gold nanoparticles (AuNPs), were studied with help surface‐enhanced Raman scattering techniques. structure‐activity IND and INDA molecule has been using DFT/B3LYP methodology. NBO analysis reveals that, both molecules are stabilized by a C─H … O intramolecular hydrogen bonding, apart from conjugative charge transfer interactions. electron density frontier molecular orbital gives comparative idea reactivity, low...
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Abstract Experimental and theoretical study was employed to the adsorption of diuretic drug, trichlormethiazide (TCM) molecule on AuNPs (TCMA). The stereoelectronic properties molecular structure most stable conformers TCM TCMA were studied using DFT/B3LYP‐6‐311++G (d, p) together with LANL2DZ methodology. Fourier transform Raman Infrared spectra recorded analyzed. Quantum chemical calculations molecules used evaluate stability molecule, hyper‐conjugative interactions, electron...