Ab initio studies of molecular structures, conformers and vibrational spectra of heterocyclic organics: I. Nicotinamide and its N-oxide

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 75, Issue 1, 2010, Pages 281-292

  Kumar, M ^a   Jaiswal, S ^a   Singh, R ^a   Srivastav, G ^a   Singh, P ^a   Yadav, T N ^a   Yadav, R A ^a  

^a BANARAS HINDU UNIVERSITY   (India)

Author keywords

Ab initio calculations; Atomic charges; Molecular geometries; Vibrational frequencies

Indexed keywords

AB INITIO CALCULATIONS; AB INITIO STUDY; ANILINE MOLECULES; ATOMIC CHARGE; ATOMIC SITES; BREATHING MODES; DENSITY FUNCTIONAL THEORY METHODS; DEPOLARIZATION RATIO; FT-IR SPECTRUM; IR INTENSITIES; MOLECULAR GEOMETRIES; NANO-MOLECULES; ORGANICS; RAMAN ACTIVITIES; RAMAN BANDS; RESTRICTED HARTREE-FOCK; REVERSE ORDER; TORSION MODE; VIBRATIONAL FREQUENCIES; WAGGING MODES;

ATOMS; DENSITY FUNCTIONAL THEORY; FLUORINE CONTAINING POLYMERS; FOURIER TRANSFORM INFRARED SPECTROSCOPY; GEOMETRY; MOLECULES;

AMIDES;

NICOTINAMIDE; OXIDE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; HUMAN; INFRARED SPECTROPHOTOMETRY; INFRARED SPECTROSCOPY; RAMAN SPECTROMETRY; THEORETICAL MODEL; THERMODYNAMICS; VIBRATION;

COMPUTER SIMULATION; HUMANS; MODELS, MOLECULAR; MODELS, THEORETICAL; MOLECULAR STRUCTURE; NIACINAMIDE; OXIDES; SPECTROPHOTOMETRY, INFRARED; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS; VIBRATION;

EID: 72649103643     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2009.10.025     Document Type: Article

References (28)

1. The Merk Index. 8th Edn. (1968), Merk & Co. Inc., Rahway, NJ, USA p. 729
2. Kamat J.P., and Devasagayam T.P. Redox Rep. 4 (1999) 79
3. Pero R.W., Axelasson B., and Riemann D. Mol. Cell. Biochem. 193 (1999) 119
4. Bickel M.H. The pharmacology and biochemistry of N-oxides. Pharmacol. Rev. 21 (1969) 325
5. Chlopicki S., Swies J., Mogielnicki A., Buczko W., Bartus M., Lomnicka M., Adamus J., and Gebicki J. Br. J. Pharmacol. 152 (2007) 230-239 and references cited therein
6. Wright W.B., and King G.S.D. Acta Crystrallogr. 7 (1954) 283
7. Takeshima T., Takeuchi H., Egawa T., and Konaka S. J. Mol. Struct. 644 (2003) 197
8. Miwa Y., Mizuno T., Tsuchida K., Taga T., and Iwata Y. Acta Crystrallogr. 55B (1999) 78
9. Bayari S., Atac A., and Yurdakul S. J. Mol. Struct. 655 (2003) 163
10. Akalin E., and Akyuz S. Vib. Spectrosc. 42 (2006) 333
11. Bakiler M., Bolukbasi O., and Yilmaz A. J. Mol. Struct. 826 (2007) 6
12. Velcheva E.A., and Daskalova L.I. J. Mol. Struct. 741 (2005) 85
13. Dimitrova Y., and Daskalova L.I. Spectrochim. Acta 71A (2009) 1720
14. Borba A., Albrecht M., Gómez-Zavaglia A., Lapinski L., Nowak M.J., Suhm M.A., and Fausto R. Phys. Chem. Chem. Phys. 10 (2008) 7010
15. Frisch M.J., et al. Gaussian-03, Revision C.02 (2004), Gaussian, Inc., Wallingford, CT
16. Ulku D., Huddle B.P., and Morrow J.C. Acta Crystrallogr. 27B (1971) 432
17. Vogelsanger B., Brown R.D., Godfrey P.D., and Pierlot A.P. J. Mol. Spectrosc. 145 (1991) 1
18. Krishnakumar V., Keresztury G., Sundius T., and Ramasamy R. J. Mol. Struct. 702 (2004) 9
19. Silverstein M., Clayton Basseler G., and Morill C. Spectrometric Identification of Organic Compounds (1981), Wiley, New York
20. Szafran M., and Koput J. J. Mol. Struct. 439 (2001) 565
21. Berezin K.V. Mol. Spectrom. 94 (2003) 209
22. Socrates G. Infrared Characteristic Group Frequencies (1980), Wiley, New York
23. Varsanyi G. Vibrational Spectra of Benzene Derivatives (1969), Academic Press, New York
24. Gambi A., and Ghersetti S. Spectrosc. Lett. 8 (1977) 627
25. Yadav R.A., and Singh I.S. Spectrochim. Acta 41A (1985) 191
26. Delabar J.M., and Majoube M. Spectrochim. Acta 34A (1978) 129
27. G. Srivastav, P. Singh, S. Jaiswal, M. Kumar, R. Singh, T.N. Yadav, R.A. Yadav, Spectrochim. Acta A, submitted for publication.
28. Wilmshurst J.K., and Bernstein H.J. Can. J. Chem. 35 (1957) 1183