Structural and vibrational analysis of thymoquinone

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 77, Issue 2, 2010, Pages 497-505

  Raschi, A B ^a   Romano, E ^a   Benavente, A M ^a   Altabef, A Ben ^a   Tuttolomondo, M E ^a  

^a UNIVERSIDAD NACIONAL DE TUCUMÁN   (Argentina)

Author keywords

Ab initio calculations; DFT calculations; Fourier type expansion; Infrared spectroscopy; Internal barrier to rotation; Natural bond orbital analysis; Raman spectroscopy; Thymoquinone

Indexed keywords

AB INITIO CALCULATIONS; DFT CALCULATION; FOURIER; FOURIER-TYPE EXPANSION; INTERNAL BARRIER TO ROTATION; NATURAL BOND ORBITAL ANALYSIS; THYMOQUINONE;

CALCULATIONS; CHEMICAL BONDS; CONFORMATIONS; DENSITY FUNCTIONAL THEORY; PERTURBATION TECHNIQUES; QUANTUM CHEMISTRY; RAMAN SCATTERING; RAMAN SPECTROSCOPY; RAPID THERMAL ANNEALING; ROTATION; SPECTRUM ANALYSIS;

INFRARED SPECTROSCOPY;

BENZOQUINONE DERIVATIVE; THYMOQUINONE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; INFRARED SPECTROPHOTOMETRY; INFRARED SPECTROSCOPY; METHODOLOGY; RAMAN SPECTROMETRY; VIBRATION;

BENZOQUINONES; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; SPECTROPHOTOMETRY, INFRARED; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; VIBRATION;

EID: 77955415936     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2010.06.026     Document Type: Article

References (35)

1. A.H. Gilani, N. Aziz, I.M. Khurram, K.S. Chaudhary, and A. Iqbal J. Pak. Med. Assoc. 51 2001 115 119
2. N. Salomi, S. Nair, K. Jayawardhanan, C. Vorghese, and K. Pankkar Cancer Lett. 63 1992 41 46
3. D.R. Worthen, O.A. Ghosheh, and P.A. Crooks Anticancer Res. 18 1998 1527 1532
4. P.J. Houghton, R. Zarka, B. Delasheras, and J.R.S. Hoult Planta Med. 61 1995 33 36
5. N. Chakravarty Ann. Allergy 70 1993 237 242
6. I. Abou Basha Alila, S. Rashed Mohamed, and Y. Aboul-Enein Asan J. Liquid Chromatogr. 18 1995 105 115
7. O.A. Ghosheh, A.A. Houdi, and P.A. Crooks J. Pharm. Biomed. Anal. 19 1999 757 762
8. O.A. Badary J. Ethnopharmacol. 67 1999 135 142
9. O.A. Badary, M.N. Nagi, O.A. Al-Shabanah, H.A. Al-Sawaf, M.O. Al-Sohaibani, and A.M. Al-Bekairi Can. J. Physiol. Pharmacol. 75 1997 1356 1361
10. M. Milos, J. Matelic, and I. Jerkovic Food Chem. 71 2000 79 83
11. O. Badary, A. Abdel-Naim, M. Abdel-Wajab, and F. Hamada Toxicology 1433 2000 219 226
12. O.A. Al-Shabanah, O.A. Badary, M.N. Nagi, N.M. Al-Gharably, A.C. Al-Rikabi, and A.M. Al-Bekairi J. Exp. Clin. Cancer Res. 17 1998 193 198
13. S. Pagola, A. Benavente, A. Raschi, E. Romano, M.A. Molina, and P.W. Stephens AAPS PharmSciTech 5 2 2003 28
14. A.D. Becke J. Chem. Phys. 98 1993 5648
15. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B37 1988 785
16. W.J. Hehre, L. Radom, P.v.R. Scheleyer, and J.A. Pople Ab initio Molecular Orbital Theory 1986 Wiley New York
17. C. Adamo, and V. Barone J. Chem. Phys. 108 1998 664
18. C. Moller, and M.S. Plesset Phys. Rev. 46 1934 618
19. E.D. Gledening, J.K. Badenhoop, A.D. Reed, J.E. Carpenter, and F.F. Weinhold Theoretical Chemistry Institute 1996 University of Wisconsin Madison, WI
20. F. Biegler-Köning, J. Schönbohm, and D. Bayles AIM2000; a program to analyze and visualize atoms in molecules J. Comput. Chem. 22 2001 545 559
21. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, 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, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople Gaussian 03, Revision C.01 2004 Gaussian, Inc. Wallingford, CT
22. A.B. Nielsen, and A.J. Holder GaussView, User's Reference 1997-1998 Gaussian, Inc. Pittsburgh, PA
23. K. Hagen, and K. Hedberg J. Chem. Phys. 59 1 1973 158
24. L. Ramdom, and J.A. People J. Am. Chem. Soc. 92 1970 4786
25. L. Ramdom, W.J. Hehre, and J.A. People J. Am. Chem. Soc. 94 1972 2371
26. D. Douglas, and P.V.R. Schleyer J. Org. Chem. 55 1990 1003
27. S. Millefiori, and A. Alparone J. Chem. Soc. Faraday Trans. 94 1998 25
28. A.E. Reed, and F.J. Weinstock Chem. Phys. 83 1985 735
29. R.F.W. Bader Atoms in Molecules, a Quantum Theory 1990 Claredon Press Oxford
30. U. Koch, and P.L.A. Popelier J. Phys. Chem. 99 1995 9747
31. M.E. Tuttolomondo, A. Navarro, T. Peña, E.L. Varetti, and A. Ben Altabef J. Phys. Chem. A 109 2005 7946
32. M.E. Tuttolomondo, P.E. Argañaraz, E.L. Varetti, S.A. Hayes, D.A. Wann, H.E. Robertson, D.W.H. Rankin, and A. Ben Altabef Eur. J. Inorg. Chem. 2007 1381
33. H. Yoshida, K. Takeda, J. Okamura, A. Ehara, and H. Matsuura J. Phys. Chem. A 106 2002 3580 3586
34. W. George, M.J. Leigh, and Strickson Spectrochim. Acta 27A 1971 1235 1242
35. D. Chipman, and M. Prebenda J. Phys. Chem. 90 1986 5557