Molecular structure and vibrational assignments of hippuric acid: A detailed density functional theoretical study

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 74, Issue 5, 2009, Pages 1197-1203

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

^a AFYON KOCATEPE UNIVERSITY   (Turkey)

^b AHI EVRAN UNIVERSITY   (Turkey)

Author keywords

DFT; Hippuric acid; HOMO and LUMO; Infrared; Raman and NMR spectra

Indexed keywords

CHEMICAL SHIFT; COMPUTATION THEORY; ELECTRONIC PROPERTIES; GEOMETRY; INFRARED RADIATION; MOLECULES; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM CHEMISTRY; QUANTUM THEORY; SOLVENTS;

FUNDAMENTAL VIBRATIONS; HIPPURIC ACID; HOMO AND LUMO; HOMO AND LUMO ENERGIES; NUCLEAR MAGNETIC RESONANCE CHEMICAL SHIFTS; RAMAN AND NMR SPECTRUM; SCALED QUANTUM MECHANICS; TOTAL ENERGY DISTRIBUTIONS;

DENSITY FUNCTIONAL THEORY;

HIPPURIC ACID; HIPPURIC ACID DERIVATIVE;

ABSORPTION; ARTICLE; CHEMICAL MODEL; CHEMISTRY; ELECTRON; INFRARED SPECTROPHOTOMETRY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; RAMAN SPECTROMETRY; THERMODYNAMICS; VIBRATION;

ABSORPTION; ELECTRONS; HIPPURATES; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; SPECTROPHOTOMETRY, INFRARED; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS; VIBRATION;

EID: 75549087194     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2009.09.035     Document Type: Article

References (49)

1. N. Sewald, H.D. Jakube, Peptides: Chemistry and Biology, Wiley-VCH Verlag Gmb H&Co, KGaA, 2002.
2. B.L. Oser, Hawk's Physiological Chemistry, 14th edn, Tata McGraw-Hill, New Delhi, 1976.
3. A. Temellini, S. Mogavero, P.C. Giulianotti, A. Pietrabissa, F. Mosca, G.M. Pacifici, Xenobiotica 23 (1993) 1427.
4. O. Axelson, Current Aspects of Solvent Related Disorders in Developments in Occupational Medicine, Yearbook Medical Publishers Inc, Chicago, 1977.
5. C.M. Jone, A.H. Wu, Clin. Chem. 34 (1988) 2596.
6. J. Liebig, Poggendorff's Ann. Phys. Chem. 17 (1829) 389.
7. N. Vijayan, R.R. Babu, R. Gopalakrishnan, P. Ramasamy, M. Ichimura, M. Palanichamy, J. Cryst. Growth 273 (2005) 564.
8. N. Vijayan, G. Bhagavannarayana, A.M.Z. Slawin, Mater. Lett. 62 (2008) 2480.
9. M.N. Bhat, S.M. Dharmaprakash, J. Cryst. Growth 243 (2002) 526.
10. R. Tardif, J. Brodeur, G.L. Plaa, J. Anal. Toxicol. 13 (1989) 313.
11. S. Kira, Br. J. Ind. Med. 34. (1977) 305.
12. P. Kongtip, J. Vrarussami, V. Pruktharathikul, J. Chromatogr. B 751 (2001) 199.
13. C. Zuppi, I. Messana, F. Forni, C. Rossi, L. Pennacchietti, F. Ferrari, B. Giardina, Clin. Chim. Acta 265 (1997) 85.
14. T. Wessel, C. Lanvers, S. Fruend, G. Hempel, J. Chromatogr. A 894 (2000) 157.
15. M. Shirao, R. Furuta, S. Suzuki, H. Nakazawa, S. Fujita, T. Maruyama, J. Chromatogr. A 680 (1994) 247.
16. T. Fujii, S. Kawabe, T. Horike, T. Taguchi, M. Ogata, J. Chromatogr. B 730 (1999) 41.
17. P. Simon, T. Nicot, J. Chromatogr. B 679 (1996) 103.
18. J. Sollenberg, J. Chromatogr. 545 (1991) 369.
19. K.J. Lee, J.J. Lee, D.C. Moon, Electrophoresis 15 (1994) 98.
20. C. Zuppi, D.V. Rossetti, A. Vitali, F. Vincenzoni, B. Giardina, M. Castagnola, I. Messana, J. Chromatogr. B 793 (2003) 223.
21. H. Ringertz, Acta Crystallogr. B 27 (1971) 285.
22. Z.Kacar, Graduate School of Natural and Applied Sciences, M.Sc. Thesis, Dokuz Eylul University, Izmir, 2004.
23. M.S. Refat, S.A. El-Korashy, A.S. Ahmed, Spectrochim. Acta A 70 (2008) 840.
24. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
25. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
26. J.B. Foresman, E. Frisch, Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian, Gaussian, Pittsburgh, PA, 1993.
27. NIST Chemistry Webbook, IR database, http://srdata.nist.gov/cccbdb.
28. J. Baker, A.A. Jarzecki, P. Pulay, J. Phys. Chem. A 102 (1998) 1412.
29. R. Ditchfield, J. Chem. Phys. 56 (1972) 5688.
30. K. Wolinski, J.F. Hinton, P. Pulay, J. Am. Chem. Soc. 112 (1990) 8251.
31. E. Runge, E.K.U. Gross, Phys. Rev. Lett. 52 (1984) 997.
32. M. Petersilka, U.J. Gossmann, E.K.U. Gross, Phys. Rev. Lett. 76 (1966) 1212.
33. R. Bauernschmitt, R. Ahlrichs, Chem. Phys. Lett. 256 (1996) 454.
34. C. Jamorski, M.E. Casida, D.R. Salahub, J. Chem. Phys. 104 (1996) 5134.
35. M.J. Frisch, Gaussian 03, Revision B.4, Gaussian Inc., Pittsburgh, PA, 2003.
36. M. Silverstein, G.C. Basseler, C. Morill, Spectrometric Identification of Organic Compounds, Wiley, New York, 1981.
37. N. Sundaraganesan, S. Ilakiamani, B.D. Joshua, Spectrochim. Acta A 67 (2007) 287.
38. D. Lin-Vien, N.B. Colthup, W.G. Fateley, J.G. Grasselli, The Handbook of Infraredand Raman Characteristic Frequencies of Organic Molecules, Academic Press, Boston, MA, 1991.
39. N. Sundaraganesan, H. Saleem, S. Mohan, Spectrochim. Acta A 59 (2003) 2511.
40. M. Karabacak, M. Kurt, Spectrochim. Acta A 71 (2008) 876.
41. M. Karabacak, M. Kurt, M. Cinar, A. Coruh, Mol. Phys. 107 (3) (2009) 253.
42. H.O. Kalinowski, S. Berger, S. Braun, Carbon-13 NMR Spectroscopy, John Wiley and Sons, Chichester, 1988.
43. K. Pihlaja, E. Kleinpeter (Eds.), Carbon-13 Chemical Shifts in Structural and Sterochemical Analysis, VCH Publishers, Deerfield Beach, 1994.
44. C.H. Wu, A. Ramamoorthy, L.M. Gierasch, S.J. Opella, J. Am. Chem. Soc. 117 (1995) 6148.
45. A. Ramamoorthy, C.H. Wu, S.J. Opella, J. Am. Chem. Soc. 119 (1997) 10479.
46. K. Fukui, Science 218 (1982) 747.
47. W. Barnum, J. Inorg. Nucl. Chem. 21 (1961) 221.
48. R.H. Holm, F.A. Cotton, J. Am. Chem. Soc. 80 (1958) 5658.
49. F.A. Cotton, C.W. Wilkinson, Advanced Inorganic Chemistry, 3rd edn, Interscience Publisher, New York, 1972.