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Items: 1 to 20 of 109

1.

A comparative study on vibrational, conformational and electronic structure of 1,2-dimethyl-5-nitroimidazole and 2-methyl-5-nitroimidazole.

Arjunan V, Ravindran P, Santhanam R, Raj A, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Nov;97:176-88. doi: 10.1016/j.saa.2012.05.072. Epub 2012 Jun 16.

PMID:
22763322
2.

Molecular structure, NBO analysis, electronic absorption and vibrational spectral analysis of 2-Hydroxy-4-Methoxybenzophenone: reassignment of fundamental modes.

Joseph L, Sajan D, Chaitanya K, Suthan T, Rajesh NP, Isac J.

Spectrochim Acta A Mol Biomol Spectrosc. 2014;120:216-27. doi: 10.1016/j.saa.2013.09.128. Epub 2013 Oct 8.

PMID:
24184624
3.

A new look into the quantum chemical and spectroscopic investigations of 5-chloro-1-methyl-4-nitroimidazole.

Arjunan V, Raj A, Anitha R, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 May 5;125:160-74. doi: 10.1016/j.saa.2014.01.070. Epub 2014 Feb 3.

PMID:
24548809
4.

Comparative vibrational spectroscopic studies, HOMO-LUMO, NBO analyses and thermodynamic functions of p-cresol and 2-methyl-p-cresol based on DFT calculations.

Balachandran V, Murugan M, Nataraj A, Karnan M, Ilango G.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Nov 11;132:538-49. doi: 10.1016/j.saa.2014.04.194. Epub 2014 May 17.

PMID:
24892532
5.

Conformational stability, molecular orbital studies (chemical hardness and potential), vibrational investigation and theoretical NBO analysis of 4-tert-butyl-3-methoxy-2,6-dinitrotoluene.

Saravanan S, Balachandran V, Vishwanathan K.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Apr 24;124:451-69. doi: 10.1016/j.saa.2014.01.059. Epub 2014 Jan 21.

PMID:
24508884
6.

Conformational stability, vibrational spectra, molecular structure, NBO and HOMO-LUMO analysis of 5-nitro-2-furaldehyde oxime based on DFT calculations.

Arivazhagan M, Jeyavijayan S, Geethapriya J.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Mar;104:14-25. doi: 10.1016/j.saa.2012.11.032. Epub 2012 Nov 23.

PMID:
23274252
7.

Spectroscopic (FT-IR/FT-Raman) and computational (HF/DFT) investigation and HOMO/LUMO/MEP analysis on 2-amino-4-chlorophenol.

Ramalingam S, Periandy S, Karabacak M, Karthikeyan N.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Mar;104:337-51. doi: 10.1016/j.saa.2012.11.107. Epub 2012 Dec 7.

PMID:
23274261
8.

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;96:207-20. doi: 10.1016/j.saa.2012.03.090. Epub 2012 May 14.

PMID:
22683556
9.

Vibrational frequency analysis, FT-IR, FT-Raman, ab initio, HF and DFT studies, NBO, HOMO-LUMO and electronic structure calculations on pycolinaldehyde oxime.

Suvitha A, Periandy S, Boomadevi S, Govindarajan M.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jan 3;117:216-24. doi: 10.1016/j.saa.2013.07.080. Epub 2013 Aug 6.

PMID:
23994677
10.

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.

Prabavathi N, Senthil Nayaki N, Venkatram Reddy B.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 5;136 Pt B:1134-48. doi: 10.1016/j.saa.2014.09.137. Epub 2014 Oct 23.

PMID:
25459510
11.

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;115:275-86. doi: 10.1016/j.saa.2013.06.011. Epub 2013 Jun 20.

PMID:
23845985
12.

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. doi: 10.1016/j.saa.2014.11.057. Epub 2014 Dec 13.

PMID:
25579654
13.

Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation and NLO, HOMO-LUMO, NBO analysis of organic 2,4,5-trichloroaniline.

Govindarajan M, Karabacak M, Periandy S, Tanuja D.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Nov;97:231-45. doi: 10.1016/j.saa.2012.06.014. Epub 2012 Jun 15.

PMID:
22765942
14.

Structural characteristics and harmonic vibrational analysis of the stable conformer of 2,3-epoxypropanol by quantum chemical methods.

Arjunan V, Rani T, Santhanam R, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Oct;96:24-34. doi: 10.1016/j.saa.2012.05.012. Epub 2012 May 12.

PMID:
22652541
15.
16.

Comparative thermodynamic properties, vibrational spectral studies, NBO and HOMO-LUMO analyses of 3-chloro-2,4,5,6-tetrafluoropyridine and 4-bromo-2,3,5,6-tetrafluoropyridine based on density functional theory.

Selvarani C, Balachandran V, Vishwanathan K.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Nov 11;132:110-20. doi: 10.1016/j.saa.2014.03.117. Epub 2014 May 16.

PMID:
24858352
17.

Conformational stability, spectroscopic (FT-IR & FT-Raman), HOMO-LUMO, NBO and thermodynamic function of 4-(trifloromethoxy) phenol.

Balachandran V, Murugan M, Karpagam V, Karnan M, Ilango G.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Sep 15;130:367-75. doi: 10.1016/j.saa.2014.04.043. Epub 2014 Apr 20.

PMID:
24810022
18.

A comparative study on vibrational, conformational and electronic structure of 2-chloro-4-methyl-3-nitropyridine and 2-chloro-6-methylpyridine.

Arjunan V, Saravanan I, Marchewka MK, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jun 15;92:305-17. doi: 10.1016/j.saa.2012.02.100. Epub 2012 Mar 3.

PMID:
22446780
19.

Spectroscopic, electronic structure and natural bond orbital analysis of o-fluoronitrobenzene and p-fluoronitrobenzene: a comparative study.

Arjunan V, Govindaraja ST, Sakiladevi S, Kalaivani M, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Dec 15;84(1):196-209. doi: 10.1016/j.saa.2011.09.029. Epub 2011 Sep 20.

PMID:
21993258
20.

Comprehensive quantum chemical and spectroscopic (FTIR, FT-Raman, (1)H, (13)C NMR) investigations of (1,2-epoxyethyl)benzene and (1,2-epoxy-2-phenyl)propane.

Arjunan V, Anitha R, Devi L, Mohan S, Yang H.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jan 25;135:120-36. doi: 10.1016/j.saa.2014.07.001. Epub 2014 Jul 10.

PMID:
25062058

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