Vibrational spectral and quantum chemical investigations of tert-butyl-hydroquinone

Journal of Molecular Structure

Volumn 1012, Issue , 2012, Pages 168-176

  Dereli, O ^a   Erdogdu, Y ^b   Gulluoglu, M T ^b   Turkkan E ^a   Ozmen A ^c   Sundaraganesan, N ^d  

^a NECMETTIN ERBAKAN UNIVERSITY   (Turkey)

^b AHI EVRAN UNIVERSITY   (Turkey)

^c SELCUK UNIVERSITY   (Turkey)

^d ANNAMALAI UNIVERSITY   (India)

Author keywords

B3LYP; FT IR; Micro Raman; TD DFT; Tert butyl hydroquinone; UV visible

Indexed keywords

B3LYP; FT-IR; MICRO-RAMAN; TD-DFT; TERT-BUTYL-HYDROQUINONE; UV-VISIBLE;

DENSITY FUNCTIONAL THEORY; PHENOLS; QUANTUM CHEMISTRY;

KETONES;

EID: 84857584242     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2012.01.003     Document Type: Article

References (39)

1. N. Cotele, S. Moreau, J.S. Bernier, J.P. Catteau, and J.P. Henichart Free Radic. Biol. Med. 11 1991 63
2. O.I. Shadyro, G.K. Glushonok, T.G. Glushonok, I.P. Edimechieva, A.G. Moroz, A.A. Sosnovskaya, I.L. Yurkova, and G.I. Polozov Free Radic. Res. 36 2002 859
3. L.F. Yamaguchi, J.H.G. Lago, T.M. Tanizaki, P.D. Mascio, and M.J. Kato Phytochemistry 67 2006 1838
4. P. Schudel, H. Mayer, and O. Isler W.H. Sebrell, R.S. Harris, The Vitamins vol. 5 1972 Academic Press New York 165
5. B.H. Lipshutz, P. Mollard, S.S. Pfeiffer, and W. Chrisman J. Am. Chem. Soc. 124 2002 14282
6. S. Patai The Chemistry of Quinonoid Compounds, Part 2 1988 Wiley New York
7. R. Maggi, C.G. Piscopo, G. Sartori, L. Storaro, E. Moretti, Appl. Catal. A: Gen., in press. doi: 10.1016/j.apcata.2011.10.032 (accepted manuscript).
8. R.D. O'Brien Fats and Oils: Formulating and Processing for Applications 2008 CRC Press
9. U.N. Wanasundara, and F. Shahidi Food Chem. 63 1998 335
10. Y.Q. Guan, Q.C. Chu, L. Fu, and J.N. Ye J. Chromatogr. A 1074 2005 201
11. B.B. Sha, X.B. Yin, X.H. Zhang, X.W. He, and W.L. Yang J. Chromatogr. A 1167 2007 109
12. P. Chinna Babu, N. Sundaraganesan, O. Dereli, and E. Turkkan Spectrochim. Acta A: Mol. Biomol. Spectrosc. 79 2011 562
13. N. Subramanian, N. Sundaraganesan, O. Dereli, and E. Turkkan Spectrochim. Acta A: Mol. Biomol. Spectrosc. 83 2011 165 174
14. S. Kalaichelvan, N. Sundaraganesan, O. Dereli, and U. Sayin Spectrochim. Acta A: Mol. Biomol Spectrosc. 85 2012 189
15. Spartan 08, Wavefunction Inc., Irvine, CA 92612, USA, 2008.
16. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. 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. Asegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, 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, J.A. Pople, Gaussian 03, Revision E.01, Gaussian, Inc., Pittsburgh PA, 2003.
17. H.B. Schlegel J. Comput. Chem. 3 1982 214
18. G. Rauhut, and P. Pulay J. Phys. Chem. 99 1995 3093
19. D. Michalska, and R. Wysokinski Chem. Phys. Lett. 403 2005 211
20. Ö. Dereli, H. Cavusoglu, E. Turkkan, A. Ozmen, and A. Ilik Energy Educ. Sci. Technol. Part A. 28 1 2011 485
21. M. Lutz, and A.L. Spek Acta Cryst. C61 2005 639
22. M.D. Halls, J. Velkovski, and H.B. Schlegel Theor. Chem. Acc. 105 2001 413
23. P. Pulay, G. Fogarasi, F. Pang, and J.E. Boggs J. Am. Chem. Soc. 101 1979 2550
24. J. Baker, A.A. Jarzecki, and P. Pulay J. Phys. Chem. A 102 1998 1412
25. O. Alver, and C. Parlak Vib. Spectrosc. 54 2010 1 9
26. Gauss View, Version 4.01, Dennington II, Roy, T. Keith, J. Millam, K. Eppinnett, W. L.Hovell, R. Gilliland, Semichem, Inc., Shawnee Mission, KS, 2003.
27. G. Varsanyi, Assignments for vibrational spectra of seven hundred benzene derivatives, vols. 1-2, Adam Hilger, 1974.
28. M. Jag Organic Spectroscopy - Principles and Applications second ed. 2001 Narosa Publishing House New Delhi
29. N. Sundaraganesan, B. Anand, C. Meganathan, and B.D. Joshua Spectrochim. Acta A 68 2007 561
30. M.K. Subramanian, P.M. Anbarasan, and S. Manimegalai J. Raman Spectrosc. 40 2009 1657
31. V. Krishnakumar, N. Jayamani, R. Mathammal, and K. Parasuraman J. Raman Spectrosc. 40 2009 1551
32. P.J. O'Malley J. Mol. Struct. Theochem. 755 2005 147
33. R.M. Silverstein, F.X. Webster, and J. Kiemle Spectrometric Identification of Organic Compounds, seventh ed. 2005 John Wiley & Sons New York
34. J.H.S. Green, D.J. Harrison, and W. Kynaston Spectrochim. Acta 28 1972 33
35. S.N. Azizi, M.J. Chaichi, and M. Yousefi Spectrochim. Acta Part A 73 2009 101
36. I. Fleming Frontier Orbitals and Organic Chemical Reactions 1976 John Wiley and Sons New York
37. J.S. Murray Molecular Electrostatic Potentials, Concepts and Applications 1996 Elsevier Amsterdam
38. J.M. Seminario Recent Developments and Applications of Modern Density Functional Theory vol. 4 1999 Elsevier pp. 800-806
39. T. Yesilkaynak, G. Binzet, F. Mehmet Emen, U. Florke, N. Kulcu, and H. Arslan Euro. J. Chem. 1 2010 1