Modelling of electronic absorption spectrum of Pb(II)-caffeate complex by time-dependent density functional theory

Chemical Physics Letters

Volumn 438, Issue 1-3, 2007, Pages 41-46

  Cornard, Jean Paul ^a   Lapouge, Christine ^a  

^a UNIVERSITÉ DES SCIENCES ET TECHNOLOGIES DE LILLE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTRA; CARBOXYLATION; CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; OPTICAL PROPERTIES;

OPTICAL ELECTRONIC TRANSITIONS; PENTACOORDINATED METALS; WATER MOLECULES;

LEAD COMPOUNDS;

EID: 33947501145     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2007.02.073     Document Type: Article

References (26)

1. Cornard J.P., and Lapouge C. J. Phys. Chem. A 108 (2004) 4470
2. Cornard J.-P., and Lapouge C. J. Phys. Chem. A 110 (2006) 7159
3. Boilet L., Cornard J.P., and Lapouge C. J. Phys. Chem. A 109 (2005) 1952
4. Runge E., and Gross E.K.U. Phys. Rev. Lett. 52 (1984) 997
5. Casida M.E., Jamorski C., Casida K.C., and Salahub D.R. J. Chem. Phys. 108 (1998) 4439
6. Gutierrez F., Rabbe C., Poteau R., and Daudey J.P. J. Phys. Chem. A 109 (2005) 4325
7. Cramariuc O., Hukka T.I., and Rantala T.T. J. Phys. Chem. A 108 (2004) 9435
8. Fantacci S., De Angelis F., Sgamellotti A., and Re N. Chem. Phys. Lett. 396 (2004) 43
9. Koch R., Bölter E., Stroot J., and Beckhaus R. J. Organomet. Chem. 691 (2006) 4539
10. Tugsuz T., and Sevin F. J. Mol. Struct. Theochem. 775 (2006) 29
11. Fantacci S., De Angelis F., and Selloni A. J. Am. Chem. Soc. 125 (2003) 4381
12. Timberlake C.F. J. Chem. Soc. (1959) 2795
13. M.J. Frisch, et al., Gaussian 03, Revision B.04 ed., Gaussian Inc., Pittsburgh PA, 2003.
14. Becke A.D. J. Chem. Phys. 98 (1993) 5648
15. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
16. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 270
17. Dunning Jr. T.H., and Hay P.J. In: Schaefer III H.F. (Ed). Modern Theoretical Chemistry (1976), Plenum 1
18. Francl M.M., Pietro W.J., Hehre W.J., Binkley J.S., Gordon M.S., DeFrees D.J., and Pople J.A. J. Chem. Phys. 77 (1982) 3654
19. Cossi M., Scalmani G., Rega N., and Barone V. J. Chem. Phys. 117 (2002) 43
20. Tomasi J., Cammi R., Mennucci B., Cappelli C., and Corni S. P.C.C.P. 4 (2002) 5697
21. Galy J., Meunier G., Andersson S., and Astrom A. J. Solid State Chem. 13 (1975) 142
22. Manceau A., Boisset M.-C., Sarret G., Hazemann J.-L., Mench M., Cambier P., and Prost R. Environ. Sci. Technol. 30 (1996) 1540
23. Liu Q., and Liu Y. J. Coll. Interf. Sci. 268 (2003) 266
24. Türkel N., Berker M., and Özer U. Chem. Pharm. Bull. 52 (2004) 929
25. Hofer T.S., and Rode B.M. J. Chem. Phys. 121 (2004) 6406
26. Gourlaouen C., Gérard H., and Parisel O. Chem. Eur. J. 12 (2006) 5024