Experimental and theoretical study of the structure and vibrational spectra of valpromide, C7H15CONH2

Journal of Raman Spectroscopy

Volumn 40, Issue 1, 2009, Pages 6-17

  Comelli, Nieves C ^b   Massa, Nestor E ^a   Castro, Eduardo A ^b   Blanch, Luis Bruno ^a   Jubert, Alicia H ^a  

^a UNIVERSIDAD NACIONAL DE LA PLATA   (Argentina)

^b INSTITUTO DE INVESTIGACIONES FISICOQUÍMICAS TEÓRICAS Y APLICADAS INIFTA   (Argentina)

Author keywords

DFT; ELF; IR spectroscopy; NBO; Raman spectroscopy; Valpromide

Indexed keywords

POTENTIAL ENERGY; QUANTUM CHEMISTRY; RAMAN SPECTROSCOPY;

ANTIEPILEPTICS; CONFORMATIONAL PROPERTIES; DFT; ELECTRONIC LOCALIZATION FUNCTION; IR-SPECTROSCOPY; NATURAL ORBITAL BOND; NATURAL ORBITALS; THEORETICAL STUDY; VALPROMIDE; VIBRATIONAL PROPERTIES;

DIHEDRAL ANGLE;

EID: 58149510928     PISSN: 03770486     EISSN: 10974555     Source Type: Journal    
DOI: 10.1002/jrs.2061     Document Type: Article

References (24)

1. W. Loscher, H. Nau, Neuropharmacology 1985, 24, 427.
2. S. Tasso, Ph.D. Thesis, Requisitos Farmacofóricos para la Actividad Antiepiléptica. Acido Valproico y Compuestos Relacionados. Departamento de Ciencias Biologicas Facultad de Ciencias Exactas, Universidad Nacional de la Plata, Argentina, 2003.
3. M. Bialer, S. Johannessen, H. Kupferberg, R. Levy, P. Loiseau, E. Perucca, Epilepsy Res. 1996, 25, 299.
4. M. Bialer, S. Johannessen, H. Kupferberg, R. Levy, P. Loiseau, E. Perucca, Epilepsy Res. 1999, 34, 1.
5. P. Lambert, G. Venaud, L'Encephale 1987, 13, 367.
6. M. Bialer, Clin. Pharmacokinet. 1991, 20, 114.
7. S. Tasso, S. Moon, L. Bruno-Blanch, G. Estiu, Bioorg. Med. Chem. 2004, 12, 3857.
8. Y. Chang, G. Loew, A. Rettie, T. Baillie, P. Otiz de Montellano, Int. J. Quantum Chem. Quantum Biol. Symp. 1993, 20, 161.
9. HyperChem package Release 7.5 for Windows, Hypercube Inc.: 1115 NW 4th Street, Gainesville, Florida 32601, USA, 2002.
10. G. Estiu, J. Mol. Struct. (Theochem) 1997, 401, 157.
11. 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, 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 B.05, Gaussian, Inc.: Pittsburgh PA, 2003.
12. A. Becke, J. Chem. Phys. 1993, 98, 5648.
13. C. Lee, W. Yang, R. Parr, Phys. Rev. B 1988, 37, 785.
14. J. Tomasi, M. Persico, Chem. Rev. 1994, 94, 2027.
15. GaussView, Version 3.09, R. Dennington II, T. Keith, J. Millam, K. Eppinnett, W. L. Hovell, and R. Gilliland, Semichem, Inc.: Shawnee Mission, KS, 2003.
16. (a)A. Becke, K. Edgecombe, J. Chem. Phys. 1990, 92, 5397;
17. (b) A. Savin, J. Mol. Struct. 2005, 727, 12.
18. (a) J. Foster, F. Weinhold, J. Am. Chem. Soc. 1980, 102, 7211;
19. (b) A. Reed, F. Weinhold, J. Chem. Phys. 1983, 78, 4066.
20. S. Noary, X. Krokidis, F. Fuster, B. Silvi, Comput. Chem. 1999, 23, 597.
21. E. D. Glendening, A. E. Reed, J. E. Carpenter, F. Weinhold, NBO Version 3.1, Gaussian, Inc., Wallingfold, CT, 2003.
22. Chemistry, I.U.P.A.C., Rules for the nomenclature of organic Chemistry, section E. Stereochemistry. Pure Appl. Chem. 1976, 45, 11.
23. Handbook of Chemistry and Physics, CRC Press: 1998.
24. S. Wolfe, Acc. Chem. Res. 1972, 5, 102.