An experimental and theoretical approach to molecular structure of 4-benzoyl-5-phenyl-1-p-methoxyphenyl-1H-pyrazole-3-carboxylic acid methanol solvate

Journal of Molecular Structure

Volumn 980, Issue 1-3, 2010, Pages 1-6

  Demir, Sibel ^a   Dinçer, Muharrem ^a   Korkusuz, Elif ^b   Yildirim, Ismail ^b  

^a ONDOKUZ MAYIS UNIVERSITY   (Turkey)

^b ERCIYES UNIVERSITY   (Turkey)

Author keywords

13C NMR; 1H; Density functional method; Hartree Fock; Vibrational assignment; X ray structure determination

Indexed keywords

13C NMR; 1H; DENSITY-FUNCTIONAL METHODS; HARTREE-FOCK; VIBRATIONAL ASSIGNMENT; X-RAY STRUCTURE;

CARBOXYLIC ACIDS; CHEMICAL ANALYSIS; CHEMICAL BONDS; DIFFRACTION; HYDROFLUORIC ACID; METHANOL; MOLECULAR ORBITALS; MOLECULAR STRUCTURE; ORGANIC ACIDS; X RAY DIFFRACTION; X RAYS;

X RAY DIFFRACTION ANALYSIS;

EID: 77956056273     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2010.06.007     Document Type: Article

References (31)

1. M.J. Genoin, C. Biles, B.J. Keiser, S.M. Poppe, S.M. Swaney, W.G. Tarpley, Y. Yagi, and D.L. Romero J. Med. Chem. 43 2000 1034
2. E. Badawey, and I.M. El-Ashmawey Eur. J. Med. Chem. 33 1998 349
3. P.D. Mishra, S. Wahidullah, and S.Y. Kamat Indian J. Chem. Sec. B 37 1998 199
4. W.T. Thomson Agricultural Chemicals - Book II Herbicides 13th ed. 1997 Thomson Publications California, USA (pp. 268)
5. Y. Akamur, G. Penn, E. Ziegler, H. Sterk, G. Kollenz, K. Peters, E.M. Peters, and H.G. von Schnering Monatsh. Chem. 117 1986 231
6. I. Yildirim, F. Kandemirli, and Y. Akamur J. Mol. Struct. 738 2005 275
7. E. Ziegler, M. Eder, C. Belegratis, and E. Prewedourakis Monatsh. Chem. 98 1967 2249
8. Y. Akamur, G. Penn, E. Ziegler, H. Sterk, G. Kollenz, K. Peters, E.M. Peters, and H.G. von Schnering Monatsh. Chem. 117 1986 231
9. R.M. Silverstein, G.C. Bassler, and T.C. Morrill Spectrometric Identification of Organic Compounds 1991 Wiley New York pp. 108
10. Stoe, Cie. X-AREA (Version 1.18) X-RED32 (Version 1.04) Stoe & Cie, Darmstadt, Germany, 2002.
11. G.M. Sheldrick, SHELXS97, SHELXL97, University of Gottingen, Germany, 1997.
12. L.J. Farrugia J. Appl. Crystallogr. 30 1997 565
13. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
14. A.D. Becke J. Chem. Phys. 98 1993 5648
15. R. Ditchfield, W.J. Hehre, and J.A. Pople J. Chem. Phys. 54 2 1971 724
16. R. Ditchfield J. Chem. Phys. 56 11 1972 5688
17. K. Wolinski, J.F. Hinton, and P. Pulay J. Am. Chem. Soc. 112 23 1990 8251
18. G. Rauhut, S. Puyear, K. Wolinski, and P. Pulay J. Phys. Chem. 100 15 1996 6310
19. R. Ditchfield Mol. Phys. 27 4 1974 789
20. A. Frisch, A.B. Nielsen, and A.J. Holder Gaussview User Manual 2001 Gaussian Inc. Pittsburg
21. Gaussian 03, (Revision A.9), M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian Inc., Pittsburgs P.A., 2001.
22. P. Politzer, S.J. Landry, and T. Warnheim Phys. Chem. 86 1982 4767
23. J. Casanovas, A.M. Namba, S. Leon, G.L.B. Aquino, G.V.J. Da Silva, and C. Aleman J. Org. Chem. 66 2001 3775
24. C.J. Fahrni, L.C. Yang, and Van Derveer J. Am. Chem. Soc. 125 2003 3799
25. T. Steiner Crystallogr. Rev. 6 1996 1
26. G.A. Jeffrey, H. Maluszynska, and J. Mitra Int. J. Biol. Macromol. 7 1985 336
27. J. Bernstein, R.E. Davis, and L. Shimoni Int. Ed. Engl. 34 1995 1555
28. A. Frisch, A.B. Nielsen, and A.J. Holder Gaussview User Manual 2001 Gaussian Inc. Pittsburg
29. J.A. Pople, H.B. Schlegel, R. Krishnan, D.J. Defrees, J.S. Binkley, R.A. Frisch Whiteside, R.F. Hout, and W.J. Hehre Int. J. Quant. Chem., Quant. Chem. Symp. 15 1981 269
30. D. Avci, Y. Atalay, M. ekerci, and M. Diner Spectrochim. Acta A 73 2009 212
31. A.P. Scott, and L. Radom J. Phys. Chem. 100 1996 16502