DFT based computational study on the molecular conformation, NMR chemical shifts and vibrational transitions for N-(2-methylphenyl) methanesulfonamide and N-(3-methylphenyl) methanesulfonamide

Journal of Molecular Structure

Volumn 968, Issue 1-3, 2010, Pages 108-114

  Karabacak, Mehmet ^a   Cinar, Mehmet ^a   Kurt, Mustafa ^b  

^a AFYON KOCATEPE UNIVERSITY   (Turkey)

^b AHI EVRAN UNIVERSITY   (Turkey)

Author keywords

DFT; Infrared; N (2 Methylphenyl)methanesulfonamide; N (3 Methylphenyl)methanesulfonamide; Raman and NMR spectra

Indexed keywords

COMPUTATIONAL STUDIES; EXCHANGE CORRELATIONS; EXPERIMENTAL VALUES; MOLECULAR CONFORMATION; NMR CHEMICAL SHIFTS; NMR SPECTRUM; QUANTUM CHEMICAL INVESTIGATION; SCALED QUANTUM MECHANICS; TOTAL ENERGY DISTRIBUTIONS; VIBRATIONAL MODES; VIBRATIONAL TRANSITIONS; VIBRATIONAL WAVENUMBERS;

CHEMICAL COMPOUNDS; CHEMICAL SHIFT; INFRARED SPECTROSCOPY; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

CONFORMATIONS;

EID: 77649190132     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2010.01.033     Document Type: Article

References (39)

1. Maren T.H. Annu. Rev. Pharmacol. Toxicol. 16 (1976) 309-327
2. Supuran C.T., and Scozzafava A. Curr. Med. Chem. Immunol. Endocrine Metabolic Agents 1 (2001) 61-97
3. Supuran C.T., Scozzafava A., and Casini A. Med. Res. Rev. 23 (2003) 146-189
4. Supuran C.T., and Scozzafava A. Expert Opin. Ther. Patents 12 (2002) 217-242
5. Silverman R.B. The Organic Chemistry of Drug Design and Drug Action (1992), Academic, London
6. Albala D.M., Prien E.L., and Galal H.A. J. Endourol. 8 (1994) 401-403
7. J.E.F. Reynolds (Ed.), Martindale: The Extra Pharmacopoeia, 31st ed., The Royal Pharmaceutical Society, London, 1996.
8. Plosker G.L., and Tavish D. Drugs 47 (1994) 622-652
9. Kaur I.P., Singh M., and Kanwar M. Int. J. Pharm. 199 (2000) 119-127
10. Famaey J.P. Inflamm. Res. 46 (1997) 437-446
11. Jayalakshmi K.L., and Gowda B.T. Z. Naturforsch. 59a (2004) 491-500
12. Gowda B.T., Foro S., and Fuess H. Acta Cryst. E63 (2007) o2340
13. Gowda B.T., Foro S., and Fuess H. Acta Cryst. E63 (2007) o2338
14. Dodoff N.I. Internet J. Vibr. Spectrosc. 4 3 (2000) 5
15. Dodoff N.I., Varga R.A., and Kovala-Demertzi D. Z. Naturforsch. 59b (2004) 070-1076
16. Karabacak M., Cinar M., Coruh A., and Kurt M. J. Mol. Struct. 919 (2009) 26-33
17. Baker J., Jarzecki A.A., and Pulay P. J. Phys. Chem. A102 (1998) 1412-1424
18. P. Pulay, J. Baker, K. Wolinski, 2013 Green Acres Road, Suite A, Fayettevile, AR 72703, USA.
19. Ditchfield R. J. Chem. Phys. 56 (1972) 5688-5691
20. Wolinski K., Hinton J.F., and Pulay P. J. Am. Chem. Soc. 112 (1990) 8251-8260
21. Karabacak M., Kurt M., Cinar M., and Coruh A. Mol. Phys. 107 3 (2009) 253-264
22. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785-789
23. Becke A.D. J. Chem. Phys. 98 (1993) 5648-5652
24. M.J. Frisch, et al., Gaussian 03, Revision B. 4, Gaussian Inc., Pittsburgh, PA, 2003.
25. Álvareza R.M.S., Valdeza M.I.M., Cutin E.H., and Védova C.O.D. J. Mol. Struct. 657 (2003) 291-300
26. Erben M.F., Védova C.O.D., Boese R., Willner H., Leibold C., and Oberhammer H. Inorg. Chem. 42 (2003) 7297-7303
27. Tuttolomondo M.E., Argañaraz P.E., Varetti E.L., Hayes S.A., Wann D.A., Robertson H.E., Rankin D.W.H., and Altabef A.B. Eur. J. Inorg. Chem. 10 (2007) 1381-1389
28. Polavarapu P.L. J. Phys. Chem. 94 (1990) 8106
29. Keresztury G., Holly S., Varga J., Besenyei G., Wang A.Y., and Durig J.R. Spectrochim. Acta 49A (1993) 2007-2026
30. Keresztury G. Raman spectroscopy: theory. In: Chalmers J.M., and Griffiths P.R. (Eds). Handbook of Vibrational Spectroscopy vol. 1 (2002), Wiley 71-87
31. Silverstein M., Basseler G.C., and Morill C. Spectrometric Identification of Organic Compounds (1981), Wiley, New York
32. Krishnakumar V., and Ramasamy R. Spectrochim. Acta A 62 (2005) 570-577
33. Varsanyi G. Assignments of Vibrational Spectra of 700 Benzene Derivatives (1974), Wiley, New York
34. Karabacak M., Cinar M., and Kurt M. J. Mol. Struct. 885 (2008) 28-35
35. Lin-Vien D., Colthup N.B., Fateley W.G., and Grasselli J.G. The Handbook of Infrared and Raman Characteristic Frequencies of Organic Molecules (1991), Academic Press, Boston, MA
36. Bellamy L.J. The Infrared Spectra of Complex Molecules vol. 2 (1980), Chapman and Hall, London
37. Shimanouchi T., Kakiuti Y., and Gamo I. J. Chem. Phys. 25 (1956) 1245-1251
38. Kalinowski H.O., Berger S., and Braun S. Carbon-13 NMR Spectroscopy (1988), John Wiley and Sons, Chichester
39. In: Pihlaja K., and Kleinpeter E. (Eds). Carbon-13 Chemical Shifts in Structural and Stereochemical Analysis (1994), VCH Publishers, Deerfield Beach