Analysis of a cycloheptenone derivative: An experimental and theoretical approach

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 63, Issue 3, 2006, Pages 709-713

  De Oliveira, Kleber Thiago ^a   Júnior, Valdemar Lacerda ^a   Constantino, Mauricio Gomes ^a   Donate, Paulo Marcos ^a   Da Silva, Gil Valdo José ^a   Brocksom, Timothy John ^b   Frederico, Daniel ^b  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

^b FEDERAL UNIVERSITY OF SÃO CARLOS   (Brazil)

Author keywords

1H and 13C NMR; Chemical shift and scalar coupling constant calculation; Cycloheptenone derivative

Indexed keywords

CHEMICAL ANALYSIS; DERIVATIVES; MOLECULAR STRUCTURE; NUCLEAR MAGNETIC RESONANCE; OPTIMIZATION;

1H AND 13C NMR; CHEMICAL SHIFT AND SCALAR COUPLING CONSTANT CALCULATION; CYCLOHAPTENONE DERIVATIVE; SPECTRAL DATA;

KETONES;

EID: 84962468984     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2005.06.023     Document Type: Article

References (23)

1. B.M. Fraga Nat. Prod. Rep. 21 2004 669
2. J.R. Hanson Nat. Prod. Rep. 21 2004 785
3. J.R. Hanson Nat. Prod. Rep. 13 1996 529
4. E. Kantorowski, and M.J. Kurth Tetrahedron 56 2000 4317
5. T.-L. Ho Carbocycle Construction in Terpene Synthesis 1988 VCH Publishers Weinheim Chapters 5, 8, 11, 12
6. T.J. Brocksom, U. Brocksom, and D. Frederico Tetrahedron Lett. 45 2004 9289
7. J. Zukerman-Schpector, I. Caracelli, C.C. Carvalho, M.L. de Faria, F.C. Silva, L.G.O. Matias, and T.J. Brocksom J. Braz. Chem. Soc. 12 2001 154
8. M.L. de Faria, R.A. Magalhães, F.C. Silva, L.G.O. Matias, M.A. Ceschi, U. Brocksom, and T.J. Brocksom Tetrahedron: Asymmetry 11 2000 4093
9. T.J. Brocksom, E.T.C. Pesquero, and F.T. Lopes Synth. Commun. 20 1990 1181
10. E. Breitmaier, and W. Voelter Carbon-13 NMR Spectroscopy 3rd ed. 1987 VCH Publishers Weinheim
11. T. Helgaker, M. Jaszunski, and K. Ruud Chem. Rev. 99 1999 203
12. P. Rossi, and G.S. Harbison J. Magn. Reson. 151 2001 1
13. M.G. Constantino, L.C. da Silva Filho, A.C. Neto, V.C.G. Heleno, G.V.J. da Silva, and J.L.C. Lopes Spectrochim. Acta Part A 6 2004 171
14. V. Galasso J. Mol. Struct. (Theochem.) 528 2000 171
15. Macromodel 7.2, Department of Chemistry, Columbia University, New York, NY 10027.
16. G. Chang, W.C. Guida, and W.C. Still J. Am. Chem. Soc. 111 1989 4379
17. N.L. Allinger, Y.H. Yuh, and J.-H. Lii J. Am. Chem. Soc. 111 1989 8551
18. J.B. Foresman, and A. Frish Exploring Chemistry with Electronic Structure Methods 1996 Gaussian Pittsburg, PA
19. S. Miertus, E. Scrocco, and J. Tomasi Chem. Phys. 55 1981 117
20. R. Ditchfield Mol. Phys. 27 1974 789
21. 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. 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.02 2004 Gaussian, Inc. Wallingford, CT
22. Gaussview 3.0, Gaussian, Inc., Carnegie Office Park-Building 6, Pittsburgh, PA 15106, USA.
23. J. Vaara, K. Ruud, and O. Vahtras J. Chem. Phys. 111 1999 2900