Theoretical and spectroscopic study of vanillic acid

Journal of Molecular Structure

Volumn 889, Issue 1-3, 2008, Pages 204-210

  González Baró, Ana Cecilia ^a   Parajón Costa, Beatriz Susana ^a   Franca, Carlos Alberto ^a   Pis Diez, Reinaldo ^a  

^a FACULTAD DE CIENCIAS EXACTAS   (Argentina)

Author keywords

Density functional theory; Electronic spectroscopy; Molecular dynamics simulations; Vanillic acid; Vibrational spectroscopy

Indexed keywords

MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; QUANTUM CHEMISTRY; SPECTROSCOPIC ANALYSIS;

CONFORMATIONAL SPACES; DENSITY FUNCTIONAL THEORY; DENSITY-FUNCTIONAL CALCULATIONS; ELECTRONIC SPECTROSCOPY; MOLECULAR DYNAMICS SIMULATIONS; ROOM TEMPERATURES; SPECTROSCOPIC STUDIES; STABLE CONFORMERS; VANILLIC ACID; VANILLIC ACIDS; VIBRATIONAL PROPERTIES; VIBRATIONAL SPECTROSCOPY;

DYNAMICS;

EID: 84962431647     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2008.01.049     Document Type: Article

References (26)

1. Sarpietro M.G., Caruso S., Librand V., and Castelli F. Mol. Nutr. Food Res. 49 (2005) 944-949 and references therein
2. Lirdprapamongkol K., Sakurai H., Kawasaki N., Choo M.K., Saitoh Y., Aozuka Y., Singhirunnusorn P., Ruchirawat S., Svasti J., and Saiki I. Eur. J. Pharm. Sci. 25 (2005) 57-65
3. Dhananjaya B.L., Nataraju A., Rajesh R., Raghavendra Gowda C.D., Sharath B.K., Vishwanath B.S., and D'Souza C.J.M. Toxicon 48 4 (2006) 411-421
4. Kozlevcar B., Odlazek D., Golobic A., Pevec A., Strauch P., and Segedin P. Polyhedron 25 (2006) 1161-1166
5. Stalin T., and Rajendiran N. J. Mol. Struct. 794 (2006) 35-45
6. Dewar M.J.S., Zoebisch E.G., Healy E.F., and Stewart J.J.P. J. Am. Chem. Soc. 107 (1985) 3902-3909
7. HyperChem Release 5.0, Hypercube Inc.,USA.
8. Hohenberg P., and Kohn W. Phys. Rev. 136 (1964) B864-B871
9. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133-A1138
10. Parr R.G., and Yang W. Density Functional Theory of Atoms and Molecules (1989), Oxford University Press
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, 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, J.A. Pople, Gaussian, Inc., Wallingford CT, 2004, Gaussian 03, Revision D.01.
12. Becke A.D. J. Chem. Phys. 98 (1993) 5648-5652
13. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785-789
14. Miertus S., Scrocco E., and Tomasi J. Chem. Phys. 55 (1981) 117-129
15. Miertus S., and Tomasi J. Chem. Phys. 65 (1982) 239-245
16. Ditchfield R. Mol. Phys. 27 (1974) 789-807
17. Wolinski K., Hinton J.F., and Pulay P. J. Am. Chem. Soc. 112 (1990) 8251-8260
18. Casida M.E., Jamorski C., Casida K.C., and Salahub D.R. J. Chem. Phys. 108 (1998) 4439-4449
19. Klamt A., Eckert F., Diedenhofen M., and Beck M.E. J. Phys. Chem. A 107 (2003) 9380-9386
20. Bader R.F.W. Atoms in Molecules - A Quantum Theory (1990), Clarendon Press, Oxford
21. http://www.chemistry.mcmaster.ca/aimpac/imagemap/imagemap.htm.
22. Lin-Vien D., Colthup N.B., Fateley W.G., and Graselli J.G. The Handbook of Infrared and Raman Characteristic Frequencies of Organic Molecules (1991), Academic Press, Boston
23. Andersson M.P., and Uvdal P. J. Phys. Chem. A 109 (2005) 2937-2941
24. http://www.sciencesoft.net/vanillic-acid/index.html.
25. Nakamoto K. Infrared and Raman Spectra of Inorganic and Coordination Compounds. fifth ed. (1997), J. Wiley, New York
26. Smith B. Infrared Spectral Interpretation. A Systematic Approach (1999), CRC Press, Florida