J
J. Uma Maheswari
Researcher at Sree Sastha Institute of Engineering and Technology
Publications - 9
Citations - 312
J. Uma Maheswari is an academic researcher from Sree Sastha Institute of Engineering and Technology. The author has contributed to research in topics: Hyperpolarizability & Raman spectroscopy. The author has an hindex of 8, co-authored 9 publications receiving 221 citations.
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Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 4-[(4-aminobenzene) sulfonyl] aniline by ab initio HF and density functional method
S. Muthu,J. Uma Maheswari +1 more
TL;DR: Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis and linear polarizability and the first order hyperpolarizability values of the investigated molecule have been computed using DFT quantum mechanical calculations.
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Vibrational spectroscopic investigation on the structure of 2-ethylpyridine-4-carbothioamide.
TL;DR: Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis and the linear polarizability and the first order hyperpolarizability values of the investigated molecule have been computed using DFT quantum mechanical calculations.
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Quantum mechanical, spectroscopic studies (FT-IR, FT-Raman, NMR, UV) and normal coordinates analysis on 3-([2-(diaminomethyleneamino) thiazol-4-yl] methylthio)-N′-sulfamoylpropanimidamide
TL;DR: The linear polarizability and first order hyperpolarizabilities of the studied molecule indicate that the compound is a good candidate for nonlinear optical materials.
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Molecular structural, non-linear optical, second order perturbation and Fukui studies of Indole-3-Aldehyde using density functional calculations.
TL;DR: The theoretical spectrograms of FT-IR of the title compound have been constructed and theoretical information like ONIOM, potential energy surface, NBO, and Fukui function are calculated and unambiguous vibrational assignment of all the fundamentals was made using the potential energy distribution.
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An experimental and theoretical study of the vibrational spectra and structure of Isosorbide dinitrate.
TL;DR: The present work aims at exploring the vibrational spectra of Isosorbide dinitrate and its chemical activity in a five membered ring system and calculates HOMO and LUMO energies and density of states (DOS) show the chemical activity of the molecule.