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Items: 1 to 20 of 313

1.

FT-IR, FT-Raman and UV spectroscopic investigation, electronic properties, electric moments, and NBO analysis of anethole using quantum chemical calculations.

Sinha L, Prasad O, Chand S, Sachan AK, Pathak SK, Shukla VK, Karabacak M, Asiri AM.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Dec 10;133:165-77. doi: 10.1016/j.saa.2014.05.034. Epub 2014 May 27.

PMID:
24934975
2.

Spectroscopic (FT-IR, FT-Raman, and UV-visible) and quantum chemical studies on molecular geometry, Frontier molecular orbitals, NBO, NLO and thermodynamic properties of 1-acetylindole.

Shukla VK, Al-Abdullah ES, El-Emam AA, Sachan AK, Pathak SK, Kumar A, Prasad O, Bishnoi A, Sinha L.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Dec 10;133:626-38. doi: 10.1016/j.saa.2014.06.043. Epub 2014 Jun 14.

PMID:
24996206
4.

Conformational stability, spectroscopic (FT-IR, FT-Raman and UV-Vis) analysis, NLO, NBO, FMO and Fukui function analysis of 4-hexylacetophenone by density functional theory.

Saravanan S, Balachandran V.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Mar 5;138:406-23. doi: 10.1016/j.saa.2014.11.091. Epub 2014 Dec 2.

PMID:
25528503
5.

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
6.

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.

Prabavathi N, Nilufer A, Krishnakumar V.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Oct;114:449-74. doi: 10.1016/j.saa.2013.05.011. Epub 2013 May 30.

PMID:
23792240
7.

FT-IR, FT-Raman, NMR and UV-Vis spectra and DFT calculations of 5-bromo-2-ethoxyphenylboronic acid (monomer and dimer structures).

Sas EB, Kose E, Kurt M, Karabacak M.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 25;137:1315-33. doi: 10.1016/j.saa.2014.08.049. Epub 2014 Sep 2.

PMID:
25305625
8.

Molecular structure, electronic properties, NLO, NBO analysis and spectroscopic characterization of Gabapentin with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations.

Sinha L, Karabacak M, Narayan V, Cinar M, Prasad O.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 May 15;109:298-307. doi: 10.1016/j.saa.2013.02.035. Epub 2013 Feb 27.

PMID:
23545435
9.

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. doi: 10.1016/j.saa.2014.04.058. Epub 2014 Apr 20.

PMID:
24813291
10.

Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR, UV) studies and first-order molecular hyperpolarizabilities of 1,2-bis(3-methoxy-4-hydroxybenzylidene)hydrazine by density functional method.

Subramanian N, Sundaraganesan N, Jayabharathi J.

Spectrochim Acta A Mol Biomol Spectrosc. 2010 Jul;76(2):259-69. doi: 10.1016/j.saa.2010.03.033. Epub 2010 Mar 24.

PMID:
20413344
11.

Spectroscopic (FT-IR, FT-Raman, NMR and UV-Visible) and quantum chemical studies of molecular geometry, Frontier molecular orbital, NLO, NBO and thermodynamic properties of salicylic acid.

Suresh S, Gunasekaran S, Srinivasan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Nov 11;132:130-41. doi: 10.1016/j.saa.2014.04.174. Epub 2014 May 13.

PMID:
24858354
12.

An experimental and theoretical investigation of Acenaphthene-5-boronic acid: conformational study, NBO and NLO analysis, molecular structure and FT-IR, FT-Raman, NMR and UV spectra.

Karabacak M, Sinha L, Prasad O, Asiri AM, Cinar M.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Nov;115:753-66. doi: 10.1016/j.saa.2013.06.092. Epub 2013 Jul 3.

PMID:
23892116
13.

The spectroscopic (FT-Raman, FT-IR, UV and NMR), molecular electrostatic potential, polarizability and hyperpolarizability, NBO and HOMO-LUMO analysis of monomeric and dimeric structures of 4-chloro-3,5-dinitrobenzoic acid.

Karabacak M, Sinha L, Prasad O, Cinar Z, Cinar M.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jul;93:33-46. doi: 10.1016/j.saa.2012.02.110. Epub 2012 Mar 7.

PMID:
22465765
14.

A combined experimental and theoretical studies on FT-IR, FT-Raman and UV-vis spectra of 2-chloro-3-quinolinecarboxaldehyde.

Prasad MV, Udaya Sri N, Veeraiah V.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Sep 5;148:163-74. doi: 10.1016/j.saa.2015.03.105. Epub 2015 Apr 7.

PMID:
25879986
15.

Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV and NBO analysis of 2-chlorobenzonitrile by density functional method.

Krishnan AR, Saleem H, Subashchandrabose S, Sundaraganesan N, Sebastain S.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Feb;78(2):582-9. doi: 10.1016/j.saa.2010.11.027. Epub 2010 Dec 4.

PMID:
21190895
16.

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. doi: 10.1016/j.saa.2010.11.028. Epub 2010 Dec 4.

PMID:
21195659
17.

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
18.

Molecular structure, vibrational, electronic and thermal properties of 4-vinylcyclohexene by quantum chemical calculations.

Nagabalasubramanian PB, Periandy S, Karabacak M, Govindarajan M.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jun 15;145:340-52. doi: 10.1016/j.saa.2015.03.043. Epub 2015 Mar 9.

PMID:
25795608
19.

DFT calculations and experimental FT-IR, FT-Raman, NMR, UV-Vis spectral studies of 3-fluorophenylboronic acid.

Karabacak M, Kose E, Sas EB, Kurt M, Asiri AM, Atac A.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Feb 5;136 Pt B:306-20. doi: 10.1016/j.saa.2014.08.141. Epub 2014 Oct 5.

PMID:
25448934
20.

Synthesis, structural, spectroscopic studies, NBO analysis, NLO and HOMO-LUMO of 4-methyl-N-(3-nitrophenyl)benzene sulfonamide with experimental and theoretical approaches.

Sarojini K, Krishnan H, Kanakam CC, Muthu S.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 May;108:159-70. doi: 10.1016/j.saa.2013.01.060. Epub 2013 Feb 8.

PMID:
23466326

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