G. Ramachandran
Bharathiar University
4 Papers
27 Citations
G. Ramachandran is an academic researcher from Bharathiar University. The author has contributed to research in topics: Natural bond orbital & HOMO/LUMO. The author has an hindex of 4, co-authored 4 publications.
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Papers
Spectroscopic studies (FTIR, FT-Raman and UV-Visible), normal coordinate analysis, NBO analysis, first order hyper polarizability, HOMO and LUMO analysis of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine molecule by ab initio HF and density functional methods.
S. Muthu,G. Ramachandran +1 more
TL;DR: Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using Natural Bond Orbital (NBO) analysis and the HOMO and LUMO energy gap reveals that the energy gap reflects the chemical activity of the molecules.
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Quantum mechanical study of the structure and spectroscopic (FTIR, FT-Raman), first-order hyperpolarizability and NBO analysis of 1,2-benzoxazol-3-ylmenthane sulfonamide
TL;DR: Stability of the molecule arising from hyper-conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis and the dipole moment, polarizability and the hyperpolarizability values of the molecules has been computed.
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Density functional theory and Ab initio studies of vibrational spectroscopic (FT-IR, FT-Raman and UV) first order hyperpolarizabilities, NBO, HOMO–LUMO and TD-DFT analysis of the 1,2-Dihydropyrazolo (4,3-E) Pyrimidin-4-one
TL;DR: In this article, a detailed interpretation of the infrared and Raman spectra of 1,2-Dihydropyrazolo (4,3-E ) Pyrimidin-4-one is reported.
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Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman), first-order hyperpolarizability, NBO and HOMO-LUMO analysis of S-S-2 methylamino-1-phenyl propan-1-ol.
TL;DR: Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis and calculated HOMO and LUMO energies show that charge transfer occurs within the molecule.
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