Theoretical and vibrational studies of 4,5-diphenyl-2-2 oxazole propionic acid (oxaprozin)

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 75, Issue 4, 2010, Pages 1370-1376

  Sagdinc, Seda G ^a   Esme, Asli ^a  

^a KOCAELI UNIVERSITY   (Turkey)

Author keywords

DFT; FT IR; FT Raman; HF; Hyperpolarizability; Oxaprozin

Indexed keywords

BASIS SETS; DENSITY FUNCTIONAL THEORY CALCULATIONS; DOUBLE BONDS; EXPERIMENTAL DATA; FIRST-ORDER; FT-RAMAN; FTIR AND FT-RAMAN SPECTRA; HARTREE-FOCK; HF/6-31G; HYPER-POLARIZABILITY; INFRARED INTENSITY; NON-LINEAR OPTICAL PROPERTIES; OXAZOLES; PROPIONIC ACIDS; VIBRATIONAL STUDY;

ACIDS; CHEMICAL BONDS; ELECTRONIC PROPERTIES; FATTY ACIDS; NONLINEAR OPTICS; OPTICAL PROPERTIES; PROBABILITY DENSITY FUNCTION; RAMAN SPECTROSCOPY;

DENSITY FUNCTIONAL THEORY;

OXAPROZIN; PROPIONIC ACID DERIVATIVE;

ARTICLE; CHEMISTRY; CONFORMATION; DIMERIZATION; ELECTRON; INFRARED SPECTROSCOPY; RAMAN SPECTROMETRY; VIBRATION; X RAY CRYSTALLOGRAPHY;

CRYSTALLOGRAPHY, X-RAY; DIMERIZATION; ELECTRONS; MOLECULAR CONFORMATION; PROPIONIC ACIDS; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; VIBRATION;

EID: 77249100701     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2010.01.004     Document Type: Article

References (34)

1. al-Faks M.A., and Pugh M.C. Orthop. Rev. 21 5 (1992) 558-560
2. Talley J.J., Brown D.L., Carter J.S., Graneto M.J., Koboldt C.M., Masferrer J.L., Perkins W.E., Zhang Y.Y., and Seibert K. J. Med. Chem. 43 (2000) 775
3. Rainsford K.D., Omar H., Ashraf A., Hewson A.T., Bunning R.A.D., Rishiraj R., Shepherd P., and Seabrook R.W. Inflammopharmacology 10 3 (2002) 185-239
4. Franzen P.L., Zilio S.C., Machado A.E.H., Madurro J.M., Brito-Madurro A.G., Ueno L.T., Sampaio R.N., and Barbosa Neto N.M. J. Mol. Struct. 892 (2008) 254-260
5. Nalin de Silva K.M. J. Mol. Struct. THEOCHEM 725 (2005) 243-246
6. Hinchliffe A., and Soscun H.J. Chem. Phys. Lett. 412 (2005) 365-368
7. Kolev T.M., Yancheva D.Y., Stamboliyska B.A., Dimitrov M.D., and Wortmann R. Chem. Phys. 348 (2008) 45-52
8. Kenawi I.M., Kamel A.H., and Hilal R.H. J. Mol. Struct. THEOCHEM 851 (2008) 46-53
9. Haman Bayari S., and Sagdinc S. Struct. Chem. 19 (2008) 381-390
10. Sagdinc S., and Pir H. Spectrochim. Acta Part A 73 (2009) 181-194
11. Jubert A., Massa N.E., Tevez L., and Okulik N.B. J. Mol. Struct. 783 1-3 (2006) 34-51
12. Jubert A., Massa N.E., Lopez L.T., and Okulik N.B. Vib. Spectrosc. 37 (2005) 161-178
13. Becke A.D. J. Chem. Phys. 98 (1993) 5648
14. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
15. Foresman J.B., and Frisch A. Exploring Chemistry with Electronic Structure Methods (1996), Gaussian, Inc., Pittsburgh, PA p. 64
16. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian 03, Revision B.05 (2004), Gaussian, Inc., Wallingford CT
17. Frisch A., Nielsen A.B., and Holder A.J. GaussView Users Manual (2000), Gaussian Inc., Pittsburg
18. Ben Ahmed A., Feki H., Abid Y., Boughzala H., and Mlayah A. J. Mol. Struct. 888 (2008) 180-186
19. Wishart D.S., Knox C., Guo A.C., Cheng D., Shrivastava S., Tzur D., Gautam B., and Hassanali M. DrugBank: a knowledgebase for drugs, drug actions and drug targets. Nucleic Acids Res. 36 January (Database issue) (2008) D901-D906
20. Boczar M., Wojcik M.J., Szczeponek K., Jamroz D., Zieba A., and Kawalek B. Chem. Phys. 286 (2003) 63
21. Flippen J.L., and Gilardi R.D. Acta Crystallogr. Sect. B 31 (1975) 926-928
22. Mulliken R.S. J. Chem. Phys. 23 (1955) 1833-1840
23. Kleinman D.A. Phys. Rev. 126 (1962) 1977
24. Alan Hinchliffe, Beatrice Nikolaidi, Humberto J., and Soscún Machado. Int. J. Mol. Sci. 5 (2004) 224-238
25. Lin C., and Wu K. Chem. Phys. Lett. 321 (2000) 83-88
26. Buckingham A.D. In: Pullman B. (Ed). Intermolecular Interactions: From Diatomics to Biopolymers vol. I (1978), Wiley, New York 1
27. Krishnakumar V., and Nagalakshmi R. Physica B 403 (2008) 1863-1869
28. Sajan D., Abraham J.P., Hubert Joe I., Jayakumar V.S., Aubard J., and Nielsen O.F. J. Mol. Struct. 889 (2008) 129-143
29. Abraham J.P., Sajan D., Hubert Joe I., and Jayakumar V.S. Spectrochim. Acta Part A 71 (2008) 355-367
30. Sajan D., Joe H., Jayakumar V.S., and Zaleski J. J. Mol. Struct. 785 (2006) 43-53
31. Sajan D., Binoy J., Joe I.H., Jayakumar V.S., and Zaleski J. J. Raman Spectrosc. 36 (2005) 221
32. Dubis A.T., Grabowski S.J., Romanowska D.B., Misiaszek T., and Leszczynski J. J. Phys. Chem. A 106 44 (2002) 10613-10621
33. Colthup N.B., Daly L.H., and Wieberly S.E. Introduction to Infrared and Raman Spectroscopy (1990), Academic Press, USA
34. Socrates G. Infrared and Raman Characteristic Group Frequencies: Tables and Charts. 3rd ed. (2004)