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Items: 1 to 20 of 118

1.

Intra- and inter-molecular hydrogen bonds, conformation and vibrational characteristics of hydrazo-group in 5-nitro-2-(2-phenylhydrazinyl)pyridine and its 3-, 4- or 6-methyl isomers.

Michalski J, Kucharska E, Sąsiadek W, Lorenc J, Hanuza J.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Aug;112:263-75. doi: 10.1016/j.saa.2013.04.041. Epub 2013 Apr 19.

PMID:
23680510
2.

Vibrational spectra, crystal structure, DFT quantum chemical calculations and conformation of the hydrazo-bond in 6-methyl-3-nitro-2-(2-phenylhydrazinyl)pyridine.

Kucharska E, Michalski J, Sąsiadek W, Talik Z, Bryndal I, Hanuza J.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Apr 15;107:317-25. doi: 10.1016/j.saa.2013.01.050. Epub 2013 Feb 1.

PMID:
23434560
3.

Conformation of azo-bridge in 3,3'-dinitro-2,2'-azobipyridine and its 4,4'(or 5,5' or 6,6')-dimethyl-derivatives: vibrational studies and DFT quantum chemical calculations.

Kucharska E, Hanuza J, Lorenc J.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jun 5;127:370-80. doi: 10.1016/j.saa.2014.02.050. Epub 2014 Feb 26.

PMID:
24632432
4.

The hydrazo-bond in 4,4'-dimethyl-3,3'-dinitro-2,2'-hydrazobipyridine - crystal structure, conformation and vibrational characteristics.

Kucharska E, Bryndal I, Hanuza J, Lis T.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jun 5;127:303-9. doi: 10.1016/j.saa.2014.02.038. Epub 2014 Feb 22.

PMID:
24632239
5.

Molecular structure and vibrational analysis of 3-Ethylpyridine using ab initio HF and density functional theory (B3LYP) calculations.

Shakila G, Periandy S, Ramalingam S.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Feb;78(2):732-9. doi: 10.1016/j.saa.2010.12.005. Epub 2010 Dec 10.

PMID:
21183400
6.

Rotational isomers, density functional theory, vibrational spectroscopic studies, thermodynamic functions, NBO and HOMO-LUMO analyses of 2,6-Bis(chloromethyl)pyridine.

Balachandran V, Lalitha S, Rajeswari S.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Nov;97:1023-32. doi: 10.1016/j.saa.2012.07.111. Epub 2012 Aug 4.

PMID:
22925978
7.

Structure, vibrational spectra and DFT characterization of the intra- and inter-molecular interactions in 2-hydroxy-5-methylpyridine-3-carboxylic acid--normal modes of the eight-membered HB ring.

Godlewska P, Jańczak J, Kucharska E, Hanuza J, Lorenc J, Michalski J, Dymińska L, Węgliński Z.

Spectrochim Acta A Mol Biomol Spectrosc. 2014;120:304-13. doi: 10.1016/j.saa.2013.09.130. Epub 2013 Oct 10.

PMID:
24184924
8.

Molecular and crystal structures, vibrational studies and quantum chemical calculations of 3 and 5-nitroderivatives of 2-amino-4-methylpyridine.

Bryndal I, Kucharska E, Sąsiadek W, Wandas M, Lis T, Lorenc J, Hanuza J.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Oct;96:952-62. doi: 10.1016/j.saa.2012.07.121. Epub 2012 Aug 8.

PMID:
22939283
9.

Vibrational spectroscopic (FT-IR and FT-Raman) studies, natural bond orbital analysis and molecular electrostatic potential surface of 3-hydroxy-6-methyl-2-nitropyridine.

Karnan M, Balachandran V, Murugan M.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Oct;96:51-62. doi: 10.1016/j.saa.2012.05.007. Epub 2012 May 12.

PMID:
22658996
10.
11.

Molecular structure and vibrational investigation of benzenesulfonic acid methyl ester using DFT (LSDA, B3LYP, B3PW91 and MPW1PW91) theory calculations.

Babu PD, Periandy S, Mohan S, Ramalingam S, Jayaprakash BG.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Jan;78(1):168-78. doi: 10.1016/j.saa.2010.09.017. Epub 2010 Sep 17.

PMID:
20943432
12.

FT-IR, FT-Raman spectra and scaled quantum mechanical study of 2,3-dihydroxy pyridine and 2,4-dihyroxy-3-nitropyridine.

Krishnakumar V, Muthunatesan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2006 Nov;65(3-4):818-25. Epub 2006 Mar 30.

PMID:
16574473
13.

Structural and vibrational properties of imidazo[4,5-c]pyridine, a structural unit in natural products.

Dymińska L, Węgliński Z, Gągor A, Hanuza J.

J Nat Prod. 2013 Sep 27;76(9):1637-46. doi: 10.1021/np400293j. Epub 2013 Sep 6.

PMID:
24070053
14.

Structure and vibrational analysis of methyl 3-amino-2-butenoate.

Berenji AR, Tayyari SF, Rahimizadeh M, Eshghi H, Vakili M, Shiri A.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Feb;102:350-7. doi: 10.1016/j.saa.2012.10.042. Epub 2012 Nov 1.

PMID:
23220677
15.

Molecular structure and vibrational spectra of 3-and 4-amino-2-bromopyridine by density functional methods.

Kandasamy M, Velraj G.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jun;91:206-16. doi: 10.1016/j.saa.2012.01.075. Epub 2012 Feb 8.

PMID:
22381792
16.

Molecular structure and vibrational study of diprotonated guanazolium using DFT calculations and FT-IR and FT-Raman spectroscopies.

Guennoun L, Zaydoun S, El Jastimi J, Marakchi K, Komiha N, Kabbaj OK, El Hajji A, Guédira F.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Nov;97:975-85. doi: 10.1016/j.saa.2012.07.052. Epub 2012 Aug 1.

PMID:
22925973
17.

Determination of structural and vibrational spectroscopic properties of 2-, 3-, 4-nitrobenzenesulfonamide using FT-IR and FT-Raman experimental techniques and DFT quantum chemical calculations.

Karabacak M, Postalcilar E, Cinar M.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jan;85(1):261-70. doi: 10.1016/j.saa.2011.10.003. Epub 2011 Oct 8.

PMID:
22032973
18.

A DFT study of the vibrational spectra of 1-, and 2-nitrotriphenylene.

Onchoke KK, Parks ME, Nolan AH.

Spectrochim Acta A Mol Biomol Spectrosc. 2009 Oct 1;74(2):579-87. doi: 10.1016/j.saa.2009.07.010. Epub 2009 Jul 15.

PMID:
19651536
19.

Investigation of the structural and harmonic vibrational properties of 2-nitro-, 4-nitro- and 5-nitro-m-xylene by ab initio and density functional theory.

Arjunan V, Balamourougane PS, Saravanan I, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2009 Oct 15;74(3):798-807. doi: 10.1016/j.saa.2009.08.020. Epub 2009 Aug 13.

PMID:
19716338
20.

Spectroscopic (FTIR and FT Raman) analysis and vibrational study on 2,3-dimethyl naphthalene using ab-initio HF and DFT calculations.

Prabhu T, Periandy S, Mohan S.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Feb;78(2):566-74. doi: 10.1016/j.saa.2010.11.024. Epub 2010 Nov 26.

PMID:
21185771

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