prabavathi narasimhan

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Publications (26)

• Crystal growth, experimental and theoretical investigations of organic NLO material 4-nitrophthalimide
  Optik 2018 DOI: 10.1016/j.ijleo.2018.03.129
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• Bulk growth of organic 4-hydroxy l-proline (HLP) single crystals grown by conventional slow evaporation and Sankaranarayanan–Ramasamy (SR) method
  Journal of Materials Science: Materials in Electronics 2017 DOI: 10.1007/s10854-017-7421-5
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• Growth of organic non-linear optical 4-Hydroxy L-Proline (HLP) single crystal by conventional solution method and its structural, vibrational, optical and mechanical characterisations
  Materials Research Innovations 2017 DOI: 10.1080/14328917.2016.1200845
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• Experimental (FTIR and FT-Raman) and theoretical investigation of some pyridine-dicarboxylic acids
  J. Laxman Naik, B. Venkatram Reddy, N. Prabavathi
  Journal of Molecular Structure 2015 DOI: 10.1016/j.molstruc.2015.06.064
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• Molecular structure, vibrational spectra, natural bond orbital and thermodynamic analysis of 3,6-dichloro-4-methylpyridazine and 3,6-dichloropyridazine-4-carboxylic acid by dft approach
  N. Prabavathi, N. Senthil Nayaki, B. Venkatram Reddy
  Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2015 DOI: 10.1016/j.saa.2014.09.137
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• Quantum chemical calculations on elucidation of molecular structure and spectroscopic insights on 2-amino-4-methoxy-6-methylpyrimidine and 2-amino-5-bromo-6-methyl-4-pyrimidinol - A comparative study
  Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2015 DOI: 10.1016/j.saa.2014.09.014
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• The spectroscopic (FT-IR, FT-Raman and NMR), first order hyperpolarizability and homo-lumo analysis of 8-chlorotheophylline based on DFT calculations
  Journal of Chemical and Pharmaceutical Sciences 2015
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• FT-IR, FT-Raman and DFT quantum chemical study on the molecular conformation, vibrational and electronic transitions of 1-(m-(trifluoromethyl) phenyl)piperazine
  Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2014 DOI: 10.1016/j.saa.2013.10.102
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• The spectroscopic (FT-IR, FT-Raman and NMR), first order hyperpolarizability and HOMO-LUMO analysis of 2-mercapto-4(3H)-quinazolinone
  Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2014 DOI: 10.1016/j.saa.2014.04.041
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• FTIR, FT-Raman and NMR studies on 2,6-dichlorotoluene and 2-chloro-6-fluorotoluene based on density functional theory
  Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2013 DOI: 10.1016/j.saa.2013.04.037
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• Spectroscopic (FT-iR, FT-Raman, UV and NMR) investigation, conformational stability, NLO properties, HOMO-LUMO and NBO analysis of hydroxyquinoline derivatives by density functional theory calculations
  Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2013 DOI: 10.1016/j.saa.2013.05.011
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• Vibrational spectroscopic (FT-iR and FT-Raman) studies, natural bon orbital analysis and molecular electrostatic potential surface of isoxanthopterin
  Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2013 DOI: 10.1016/j.saa.2013.05.013
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• Molecular structure, spectroscopic studies (FTIR, FT-Raman and NMR) and HOMO-LUMO analysis of 6-chloro-o-cresol and 4-chloro-3-methyl phenol by density functional theoretical study
  Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2012 DOI: 10.1016/j.saa.2012.05.070
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• Molecular structure, vibrational spectra, HOMO, LUMO and NMR studies of 2-chloro-4-nitrotoluene and 4-chloro-2-nitrotoluene
  Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2012 DOI: 10.1016/j.saa.2012.01.038
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• Molecular structure, vibrational, UV, NMR, hyperpolarizability, NBO and HOMO-LUMO analysis of Pteridine2,4-dione
  Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2012 DOI: 10.1016/j.saa.2012.09.003
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• Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), NBO and HOMO-LUMO analysis of 2-quinoxaline carboxylic acid
  Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2012 DOI: 10.1016/j.saa.2012.02.105
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• Spectroscopic, electronic structure and natural bond analysis of 2-aminopyrimidine and 4-aminopyrazolo[3,4-d]pyrimidine: A comparative study
  Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2012 DOI: 10.1016/j.saa.2012.05.015
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• Structure and vibrational frequencies of 6,7-dimethoxy-1,4-dihydro-1,3- quinoxalinedione based on density functional theory calculations: The role of π-electron conjugation and back-donation
  Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2010 DOI: 10.1016/j.saa.2010.05.015
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• Analysis of vibrational spectra of 1-chloro-2,4-dinitrobenzene based on density functional theory calculations
  Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2009 DOI: 10.1016/j.saa.2008.11.013
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• Scaled quantum chemical calculations and FTIR, FT-Raman spectral analysis of 2-Methylpyrazine
  Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2009 DOI: 10.1016/j.saa.2008.11.012
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