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Structure, vibrational, electronic, NBO and NMR analyses of 3-methyl-2,6-diphenylpiperidin-4-one (MDPO) by experimental and theoretical approach
Abstract The optimized molecular struture,vibrational wavenumbers, atomic charges, molecular electrostatic potential, NBO, electronic properties, NLO, 1H NMR and 13C NMR chemical shifts of moleculeExpand
  • 13
Structure, vibrational, electronic, NBO and NMR analyses of 4-amino-N-[2-pyridinyl] benzene sulfonamide (sulfapyridine) by experimental and theoretical approach
Abstract The optimized molecular structure, vibrational wavenumbers, atomic charges, molecular electrostatic potential, NBO, electronic properties, NLO, 1 H NMR and 13 C NMR chemical shifts ofExpand
  • 9
Investigation of structure, vibrational, electronic, NBO and NMR analyses of 2-chloro-4-nitropyridine (CNP), 2-chloro-4-methyl-5-nitropyridine (CMNP) and 3-amino-2-chloro-4-methylpyridine (ACMP) by
This study reports about the optimized molecular structures, vibrational wavenumbers, atomic charges, molecular electrostatic potentials, NBO, electronic properties, (1)H NMR and (13)C NMR chemicalExpand
  • 3
Molecular structure , vibrational , electronic , NBO and NLO analyses of 2 , 6-diphenyl-4 H-pyran-4-one by DFT calculations
The optimized molecular geometry, normal mode wavenumbers, infrared intensities, corresponding vibrational assignments and atomic charges were investigated with the help of DFT/B3LYP method usingExpand