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Journal Abstract Search

941 related items for PubMed ID: 21680229

  • 1. Vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charges and structure determination of 2-bromo-4-chlorotoluene.
    Arunagiri C, Arivazhagan M, Subashini A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Sep; 79(5):1747-56. PubMed ID: 21680229
    [Abstract] [Full Text] [Related]

  • 2. Quantum mechanical study of the structure and vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizability, NBO and HOMO-LUMO studies of 4-bromo-3-nitroanisole.
    Balachandran V, Karunakaran V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Apr; 106():284-98. PubMed ID: 23416886
    [Abstract] [Full Text] [Related]

  • 3. Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV-vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of benzophenone 2,4-dicarboxylic acid by ab initio HF and density functional method.
    Chaitanya K.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Feb; 86():159-73. PubMed ID: 22137747
    [Abstract] [Full Text] [Related]

  • 4. The spectroscopic (FT-IR, FT-Raman), NCA, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of L-cysteine by ab inito HF and density functional method.
    Chandra S, Saleem H, Sebastian S, Sundaraganesan N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 May; 78(5):1515-24. PubMed ID: 21377921
    [Abstract] [Full Text] [Related]

  • 5. FT-IR and FT-Raman spectra and vibrational investigation of 4-chloro-2-fluoro toluene using ab initio HF and DFT (B3LYP/B3PW91) calculations.
    Ramalingam S, Periandy S, Elanchezhian B, Mohan S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Jan; 78(1):429-36. PubMed ID: 21146451
    [Abstract] [Full Text] [Related]

  • 6. FT-IR and FT-Raman, UV spectroscopic investigation of 1-bromo-3-fluorobenzene using DFT (B3LYP, B3PW91 and MPW91PW91) calculations.
    Mahadevan D, Periandy S, Karabacak M, Ramalingam S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Nov; 82(1):481-92. PubMed ID: 21840753
    [Abstract] [Full Text] [Related]

  • 7. Quantum mechanical study of the structure and spectroscopic (FT-IR, FT-Raman, 13C, 1H and UV), first order hyperpolarizabilities, NBO and TD-DFT analysis of the 4-methyl-2-cyanobiphenyl.
    Sebastian S, Sundaraganesan N, Karthikeiyan B, Srinivasan V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Feb; 78(2):590-600. PubMed ID: 21195659
    [Abstract] [Full Text] [Related]

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  • 9. FT-IR and FT-Raman spectra, thermo dynamical behavior, HOMO and LUMO, UV, NLO properties, computed frequency estimation analysis and electronic structure calculations on α-bromotoluene.
    Govindarajan M, Periandy S, Carthigayen K.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Nov; 97():411-22. PubMed ID: 22820044
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  • 12. Molecular structure, vibrational, UV and NBO analysis of 4-chloro-7-nitrobenzofurazan by DFT calculations.
    Kurt M, Babu PC, Sundaraganesan N, Cinar M, Karabacak M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Sep; 79(5):1162-70. PubMed ID: 21571581
    [Abstract] [Full Text] [Related]

  • 13. Molecular structure, vibrational analysis (FT-IR, FT-Raman), NMR, UV, NBO and HOMO-LUMO analysis of N,N-Diphenyl Formamide based on DFT calculations.
    Mathammal R, Monisha NR, Yasaswini S, Krishnakumar V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Mar 15; 139():521-32. PubMed ID: 25579654
    [Abstract] [Full Text] [Related]

  • 14. The spectroscopic (FT-IR, FT-Raman, UV) and first order hyperpolarizability, HOMO and LUMO analysis of 3-aminobenzophenone by density functional method.
    Karabacak M, Kurt M, Cinar M, Ayyappan S, Sudha S, Sundaraganesan N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jun 15; 92():365-76. PubMed ID: 22446786
    [Abstract] [Full Text] [Related]

  • 15. Experimental (FT-IR and FT-Raman), electronic structure and DFT studies on 1-methoxynaphthalene.
    Govindarajan M, Ganasan K, Periandy S, Karabacak M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Aug 15; 79(3):646-53. PubMed ID: 21530378
    [Abstract] [Full Text] [Related]

  • 16. FTIR, FT-RAMAN, NMR, spectra, normal co-ordinate analysis, NBO, NLO and DFT calculation of N,N-diethyl-4-methylpiperazine-1-carboxamide molecule.
    Muthu S, Elamurugu Porchelvi E.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov 15; 115():275-86. PubMed ID: 23845985
    [Abstract] [Full Text] [Related]

  • 17. Molecular structure, vibrational, UV, NMR, hyperpolarizability, NBO and HOMO-LUMO analysis of Pteridine2,4-dione.
    Prabavathi N, Nilufer A, Krishnakumar V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Dec 15; 99():292-302. PubMed ID: 23085999
    [Abstract] [Full Text] [Related]

  • 18. 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.
    Ramachandran G, Muthu S, Renuga S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Apr 15; 107():386-98. PubMed ID: 23485937
    [Abstract] [Full Text] [Related]

  • 19. Vibrational study, first hyperpolarizability and HOMO-LUMO analyses on the structure of 2-hydroxy-6-nitro toluene.
    Arivazhagan M, Thilagavathi G.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jun 15; 91():411-8. PubMed ID: 22402481
    [Abstract] [Full Text] [Related]

  • 20. Vibrational spectroscopic (FTIR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charge analyses of 2-ethylimidazole based on Hartree-Fock and DFT calculations.
    Arivazhagan M, Manivel S, Jeyavijayan S, Meenakshi R.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Jan 05; 134():493-501. PubMed ID: 25048284
    [Abstract] [Full Text] [Related]

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