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Journal Abstract Search

313 related items for PubMed ID: 24096062

  • 1. Vibrational assignment of the spectral data, molecular dipole moment, polarizability, first hyperpolarizability, HOMO-LUMO and thermodynamic properties of 5-nitoindan using DFT quantum chemical calculations.
    Krishna Kumar V, Sangeetha R, Barathi D, Mathammal R, Jayamani N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 24; 118():663-71. PubMed ID: 24096062
    [Abstract] [Full Text] [Related]

  • 2. Spectroscopic properties, NLO, HOMO-LUMO and NBO of maltol.
    Krishnakumar V, Barathi D, Mathammal R, Balamani J, Jayamani N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 24; 121():245-53. PubMed ID: 24247097
    [Abstract] [Full Text] [Related]

  • 3. 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.
    Muthu S, Ramachandran G.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 24; 121():394-403. PubMed ID: 24280302
    [Abstract] [Full Text] [Related]

  • 4. Experimental and theoretical investigation of the molecular structure, conformational stability, hyperpolarizability, electrostatic potential, thermodynamic properties and NMR spectra of pharmaceutical important molecule: 4'-methylpropiophenone.
    Karunakaran V, Balachandran V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jul 15; 128():1-14. PubMed ID: 24657464
    [Abstract] [Full Text] [Related]

  • 5. 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]

  • 6. 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]

  • 7. 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]

  • 8. Synthesis, molecular conformation, vibrational and electronic transition, isometric chemical shift, polarizability and hyperpolarizability analysis of 3-(4-methoxy-phenyl)-2-(4-nitro-phenyl)-acrylonitrile: a combined experimental and theoretical analysis.
    Asiri AM, Karabacak M, Kurt M, Alamry KA.
    Spectrochim Acta A Mol Biomol Spectrosc; 2011 Nov 15; 82(1):444-55. PubMed ID: 21856218
    [Abstract] [Full Text] [Related]

  • 9. 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 15; 86():159-73. PubMed ID: 22137747
    [Abstract] [Full Text] [Related]

  • 10. Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, UV-Visible) study, potential energy surface scan, Fukui function analysis and HOMO-LUMO analysis of 3-tert-butyl-4-methoxyphenol by DFT methods.
    Saravanan S, Balachandran V.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Sep 15; 130():604-20. PubMed ID: 24813291
    [Abstract] [Full Text] [Related]

  • 11. Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation on 1-phenyl-2-nitropropene by quantum computational calculations.
    Xavier S, Periandy S.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Sep 15; 149():216-30. PubMed ID: 25965169
    [Abstract] [Full Text] [Related]

  • 12. Spectroscopic (infrared, Raman, UV and NMR) analysis, Gaussian hybrid computational investigation (MEP maps/HOMO and LUMO) on cyclohexanone oxime.
    Ramalingam S, Karabacak M, Periandy S, Puviarasan N, Tanuja D.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Oct 15; 96():207-20. PubMed ID: 22683556
    [Abstract] [Full Text] [Related]

  • 13. Vibrational spectra, molecular structure, NBO, UV, NMR, first order hyperpolarizability, analysis of 4-Methoxy-4'-Nitrobiphenyl by density functional theory.
    Govindarasu K, Kavitha E.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Mar 25; 122():130-41. PubMed ID: 24299985
    [Abstract] [Full Text] [Related]

  • 14. Spectroscopic, electronic structure and natural bond analysis of 2-aminopyrimidine and 4-aminopyrazolo[3,4-d]pyrimidine: a comparative study.
    Prabavathi N, Nilufer A, Krishnakumar V, Akilandeswari L.
    Spectrochim Acta A Mol Biomol Spectrosc; 2012 Oct 25; 96():226-41. PubMed ID: 22683558
    [Abstract] [Full Text] [Related]

  • 15. Quantum mechanical study of the structure and spectroscopic (FTIR, FT-Raman), first-order hyperpolarizability and NBO analysis of 1,2-benzoxazol-3-ylmenthane sulfonamide.
    Muthu S, Ramachandran G, Isac Paulraj E, Swaminathan T.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jul 15; 128():603-13. PubMed ID: 24691375
    [Abstract] [Full Text] [Related]

  • 16. Electronic absorption, vibrational spectra, nonlinear optical properties, NBO analysis and thermodynamic properties of N-(4-nitro-2-phenoxyphenyl) methanesulfonamide molecule by ab initio HF and density functional methods.
    Rajamani T, Muthu S, Karabacak M.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 May 15; 108():186-96. PubMed ID: 23474478
    [Abstract] [Full Text] [Related]

  • 17. The spectroscopic (FT-IR, FT-Raman, UV and NMR) first order hyperpolarizability and HOMO-LUMO analysis of dansyl chloride.
    Karabacak M, Cinar M, Kurt M, Poiyamozhi A, Sundaraganesan N.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Jan 03; 117():234-44. PubMed ID: 23994679
    [Abstract] [Full Text] [Related]

  • 18. Experimental and theoretical (FT-IR, FT-Raman, UV-vis, NMR) spectroscopic analysis and first order hyperpolarizability studies of non-linear optical material: (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one using density functional theory.
    Kumar A, Deval V, Tandon P, Gupta A, Deepak D'silva E.
    Spectrochim Acta A Mol Biomol Spectrosc; 2014 Sep 15; 130():41-53. PubMed ID: 24762572
    [Abstract] [Full Text] [Related]

  • 19. Quantum chemical density functional theory studies on the molecular structure and vibrational spectra of mannitol.
    Moorthi PP, Gunasekaran S, Swaminathan S, Ramkumaar GR.
    Spectrochim Acta A Mol Biomol Spectrosc; 2015 Feb 25; 137():412-22. PubMed ID: 25233034
    [Abstract] [Full Text] [Related]

  • 20. Molecular structure, spectroscopic characterization (FT-IR, FT-Raman, UV and NMR), HOMO and LUMO analysis of 3-ethynylthiophene with DFT quantum chemical calculations.
    Karabacak M, Bilgili S, Mavis T, Eskici M, Atac A.
    Spectrochim Acta A Mol Biomol Spectrosc; 2013 Nov 25; 115():709-18. PubMed ID: 23886506
    [Abstract] [Full Text] [Related]

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