Density functional theory response to the calculation of electrode potentials of quinones in non-aqueous solution of acetonitrile

Journal of Molecular Structure: THEOCHEM

Volumn 664-665, Issue , 2003, Pages 273-278

  Namazian, Mansoor ^a  

^a YAZD UNIVERSITY   (Iran)

Author keywords

Density functional theory calculations; Electrode potentials; Quinones; Solvation model

Indexed keywords

1,4 BENZOQUINONE; ACETONITRILE; QUINONE DERIVATIVE; SOLVENT;

AQUEOUS SOLUTION; ARTICLE; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; ELECTRIC POTENTIAL; ELECTRODE; ENTROPY; FREQUENCY ANALYZER; MATHEMATICAL MODEL; MOLECULAR DYNAMICS; MOLECULAR ORBITAL; POLARIZABLE CONTINUUM MODEL; POLARIZATION; SOLVATION;

EID: 17144470177     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.10.001     Document Type: Article

References (24)

1. M.W. Lehmann, D.H. Evans, J. Electroanal. Chem. 500 (2001) 12.
2. C. Olea-Azar, F. Mendizabal, J. Alarcon, R. Briones, B.K. Cassels, T. Delgado-Castro, R. Araya-Maturana, Spectrochim. Acta, Part A 57 (2001) 1889-1895.
3. C.A. Reynolds, P.M. King, W.G. Richards, Nature 334 (1988) 80.
4. R. Compton, P.M. King, C.A. Reynolds, W.G. Richards, A.M. Waller, J. Electroanal. Chem. 258 (1989) 7545.
5. S.G. Lister, C.A. Reynolds, W.G. Richards, Int. J. Quantum Chem. 41 (1992) 293.
6. C.A. Reynolds, J. Am. Chem. Soc. 112 (1990) 7545.
7. C.A. Reynolds, W.G. Richards, P.J. Goodford, J. Chem. Soc., Perkin Trans. II (1990) 551.
8. C.A. Reynolds, P.M. King, W.G. Richards, J. Chem. Soc., Chem. Commun. (1988) 1434.
9. P. Winget, E.J. Weber, C.J. Cramer, D.G. Truhlar, Phys. Chem. Chem. Phys. 2 (2000) 1231.
10. C. Fontanesi, R. Benassi, R. Giovanardi, M. Marcaccio, F. Paolucci, S. Roffia, J. Mol. Struct. 612 (2002) 277-286.
11. C. Fontanesi, J. Mol. Struct. (THEOCHEM) 392 (1997) 87.
12. C. Fontanesi, P. Baraldim, M. Marcaccio, J. Mol. Struct. (THEOCHEM) 548 (2001) 13.
13. L. Benedetti, G.B. Gavioli, C. Fontanesi, J. Chem. Soc. Faraday Trans. 86 (1990) 329.
14. M. Harada, I. Watanabe, H. Watarai, Chem. Phys. Lett. 301 (1999) 270.
15. M. Jalali-Heravi, M. Namazian, T.E. Peacock, J. Electroanal. Chem. 385 (1995) 1.
16. M. Jalali-Heravi, M. Namazian, J. Electroanal. Chem. 425 (1997) 139.
17. M. Namazian, P. Norouzi, R. Ranjbar, J. Mol. Struct. (THEOCHEM) 625 (2003) 235.
18. H.S. Rzepa, G.A. Suner, J. Chem. Soc., Chem. Commun. (1993) 1743.
19. K. Sasaki, T. Kashimura, M. Ohura, Y. Ohsaki, W. Qhta, J. Electrochem. Soc. 137 (1990) 2437.
20. J.B. Foresman, A.E. Frisch, Exploring Chemistry with Electronic Structure Methods Gaussian, Inc., 1998, Pittsburgh, PA.
21. B. Miehlich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett. 157 (1989) 200.
22. V. Barone, M. Cossi, J. Phys. Chem. A 102 (1998) 1995.
23. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen Gaussian Inc., Pittsburg, PA, 1998.
24. F.D. Saeva, G.R. Olin, J. Am. Chem. Soc. 102 (1) (1980) 299.