NMR, UV, FT-IR, FT-Raman spectra and molecular structure (monomeric and dimeric structures) investigation of nicotinic acid N-oxide: A combined experimental and theoretical study

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 85, Issue 1, 2012, Pages 145-154

  Atac, Ahmet ^a   Karabacak, Mehmet ^b   Karaca, Caglar ^a   Kose, Etem ^a  

^a CELAL BAYAR UNIVERSITY   (Turkey)

^b AFYON KOCATEPE UNIVERSITY   (Turkey)

Author keywords

DFT; HOMO LUMO; Nicotinic acid N oxide; NMR, UV, FT IR and FT Raman

Indexed keywords

ABSORPTION WAVELENGTHS; ATOMIC ORBITAL; BASIS SETS; COMPUTATIONAL RESULTS; DFT; DIMERIC STRUCTURE; FT-RAMAN SPECTRUM; FTIR AND FT-RAMAN SPECTRA; GEOMETRICAL PARAMETERS; HOMO-LUMO; LUMO ENERGY; NICOTINIC ACID; NMR SPECTRUM; NUCLEAR MAGNETIC RESONANCE CHEMICAL SHIFTS; SCALED QUANTUM MECHANICS; SPECTROSCOPIC PROPERTY; STABLE CONFORMERS; THEORETICAL STUDY; TITLE COMPOUNDS; TOTAL ENERGY DISTRIBUTIONS; ULTRAVIOLET ABSORPTION; UV SPECTRUM; VIBRATIONAL FEATURES; VIBRATIONAL MODES;

DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; MOLECULES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM CHEMISTRY; QUANTUM THEORY; RAMAN SCATTERING; ULTRAVIOLET SPECTROSCOPY; WATER ABSORPTION;

NUCLEAR MAGNETIC RESONANCE;

AMINE OXIDE; NICOTINIC ACID;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; DIMERIZATION; INFRARED SPECTROSCOPY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY; ULTRAVIOLET SPECTROPHOTOMETRY;

CYCLIC N-OXIDES; DIMERIZATION; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; MOLECULAR STRUCTURE; NIACIN; QUANTUM THEORY; SPECTROPHOTOMETRY, ULTRAVIOLET; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN;

EID: 81155154339     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2011.09.048     Document Type: Article

References (54)

1. R. Altschul, A. Hoffer, and J.D. Stephen Arch. Biochem. Biophys. 54 1955 558 559
2. S. Everts Chem. Eng. News 86 2008 15 23
3. C.L. Broadhurst, W.F. Schmidt, J.B. Reeves, M.M. Polansky, and K. Gautschi J. Inorg. Biochem. 66 1997 119 130
4. N.K. Singh, and D.K. Singh Synth. React. Inorg. Met.-Org. Chem. 32 2002 203 218
5. J.S. Loring, M. Karlsson, W.R. Fawcett, and W.H. Casey Geochim. Cosmochim. Acta 64 2000 4115 4129
6. F. Bardak, A. Ata, and M. Kurt Spectrochim. Acta 71 2009 1896 1900
7. N. Can, A. Ata, F. Bardak, and.E.S. Can Turk. J. Chem. 29 2005 589 595
8. A. Ata, and F. Bardak Turk. J. Chem. 30 2006 609 618
9. M. Karabacak, M. Cinar, and M. Kurt J. Mol. Struct. 885 2008 28 35
10. M. Karabacak, and M. Kurt Spectrochim. Acta A 71 2008 876 883
11. A. Albini, and S. Pietra Heterocyclic N-oxide 1991 CRC Press Boca Raton, USA
12. J. Balzarini, M. Stevens, E. De Clerc, D. Schols, and C. Pannecouque J. Antimicr. Chem. Chem. 16 1977 3314
13. N.A. Al-Masoudi, Y.A. Al-Soud, and I.A. Al-Masoudi Sulfur Lett. 24 2000 13 22
14. B.X. Li, R.L. Shang, and B.W. Sun Acta Crystallogr. E64 2008 131 137
15. S. Lis, Z. Piskula, and M. Kubicki Mater. Chem. Phys. 114 2009 134 138
16. G.F. de Sa, O.L. Malta, C. de Mello Donega, A.M. Simas, R.L. Longo, P.A. Santa Cruz, and E.F. da Silva Jr. Coord. Chem. Rev. 196 2000 165 195
17. S. Lis, Z. Piskula, M. Puchalska, and J. Legendziewicz J. Lumin. 221 2007 122 123
18. G. Meinrath, S. Lis, and U. Bohme J. Alloys Compd. 221 2006 408 412
19. N.S. Navaneetham, and S. Soundarajan Indian J. Chem. A 1981 93 94
20. L. Yan, J.M. Liu, X. Wang, R.D. Yang, and F.L. Song Polyhedron 14 1995 3545 3548
21. M.A. Palafox, G. Tardajos, A.G. Martines, V.K. Rastogi, D. Mishra, S.P. Ojha, and W. Kiefer Chem. Phys. 340 2007 17 31
22. P.J. Stephens, F.J. Devlin, C.F. Chavalowski, and M.J. Frisch J. Phys. Chem. 98 1994 11623 11627
23. F.J. Devlin, J.W. Finley, P.J. Stephens, and M.J. Frisch J. Phys. Chem. 99 1995 16883 16902
24. S.Y. Lee, and B.H. Boo Bull. Korean Chem. Soc. 17 1996 754 759
25. S.Y. Lee, and B.H. Boo Bull. Korean Chem. Soc. 17 1996 760 764
26. P. Koczon, J.Cz. Dobrowolski, W. Lewandowski, and A.P. Mazurek J. Mol. Struct. 655 2003 89 95
27. M.R. Hudson, D.G. Allis, and B.S. Hudson Chem. Phys. Lett. 473 2009 81 87
28. W. Li-Ran, and F. Yan Chem. Phys. 323 2006 376 382
29. O. Sala, N.S. Gonalves, and L.K. Noda J. Mol. Struct. 565-566 2001 411 416
30. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, and D.J. Fox GAUSSIAN 09, Revision A.1 2009 Gaussian Inc. Wallingford, CT
31. A.D. Becke J. Chem. Phys. 98 1993 5648 5652
32. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B37 1988 785 789
33. N. Sundaraganesan, S. Ilakiamani, H. Salem, P.M. Wojciechowski, and D. Michalska Spectrochim. Acta A 61 2005 2995 3001
34. J. Baker, A.A. Jarzecki, and P. Pulay J. Phys. Chem. A 102 1998 1412 1424
35. PQS Version 4.0, Beta 2010 Parallel Quantum Solutions Fayetteville, AR, USA
36. K. Wolonski, J.F. Hinton, and P. Pulay J. Am. Chem. Soc. 112 1990 8251 8260
37. W.B. Wright, and G.S.D. King Acta Crystallogr. 6 1953 305 317
38. F.H. Allen Acta Crystallogr. B58 2002 380 388
39. A.R. Choudhury, and T.N. Guru Row Acta Crystallogr. E60 2004 o1595 o1597
40. R. Ditchfield Mol. Phys. 27 4 1974 789 807
41. H.O. Kalinowski, S. Berger, and S. Braun Carbon-13 NMR Spectroscopy 1988 John Wiley & Sons Chichester pp. 512-543
42. K. Pihlajer, and E. Kleinpeter Carbon-13 Chemical Shifts in Structure and Spectrochemical Analysis 1994 VCH Publishers Deerfield Beach
43. N.M. O'Boyle, A.L. Tenderholt, and K.M. Langer J. Comput. Chem. 29 2008 839 845
44. K. Fukui Science 218 1982 747 754
45. P. Venkoji Indian J. Pure Appl. Phys. 24 1986 166 172
46. J. Marshal Ind. J. Phys. 72B 1998 661 667
47. M. Silverstein, G. Clayton Basseler, and C. Morill Spectrometric Identification of Organic Compounds 2001 Wiley New York
48. V. Arjunan, I. Saravanan, P. Ravindran, and S. Mohan Spectrochim. Acta A 74 2009 375 384
49. N. Sundaraganesan, S. Ilakiamani, P. Subramanian, and B.D. Joshua Spectrochim. Acta 67A 2007 628 635
50. M. Kumar, S. Jaiswal, R. Singh, G. Srivastav, P. Singh, T.N. Yadav, and R.A. Yadav Spectrochim. Acta A 74 2010 281 292
51. M. Karabacak, E. Kose, and M. Kurt J. Raman Spectrosc. 41 2010 1085 1097
52. Y. Akkaya, and S. Akyuz Vib. Spectrosc. 42 2006 292 301
53. M. Karabacak, M. Cinar, S. Ermec, and M. Kurt J. Raman Spectrosc. 41 2010 98 105
54. M. Karabacak, and M. Kurt J. Mol. Struct. 919 2009 215 222