Theoretical analysis of the oxocarbons: The electronic spectrum of the rhodizonate ion

Journal of Molecular Structure: THEOCHEM

Volumn 719, Issue 1-3, 2005, Pages 31-39

  Junqueira, Georgia M A ^a   Rocha, Willian R ^b   De Almeida, Wagner B ^c   Dos Santos, Hélio F ^a  

^a Campus Universitário Martelos   (Brazil)

^b DEPARTAMENTO DE QUÍMICA FUNDAMENTAL   (Brazil)

^c MG 31270 901   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; LITHIUM DERIVATIVE; RHODIZONATE ION; SOLVENT; UNCLASSIFIED DRUG; WATER;

AB INITIO CALCULATION; AQUEOUS SOLUTION; ARTICLE; CALCULATION; CLUSTER ANALYSIS; ELECTRONICS; GAS; MONTE CARLO METHOD; QUANTUM MECHANICS; SENSITIVITY ANALYSIS; SOLUTE; SPECTRUM;

EID: 15944383020     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2005.01.021     Document Type: Article

References (52)

1. R. West, H.Y. Niu, D.L. Powell, and M.V. Evans J. Am. Chem. Soc. 82 1960 6204
2. D. Eggerding, and R. West J. Am. Chem. Soc. 97 1975 207
3. M. Ito, and R. West J. Am. Chem. Soc. 85 1963 2580
4. R. West, and H.Y. Niu J. Am. Chem. Soc. 85 1963 2586
5. R. West, J.W. Downing, S. Inagaki, and J. Michl J. Am. Chem. Soc. 103 1981 5073
6. P.S. Santos, J.H. Amaral, and L.F.C. de Oliveira J. Mol. Struct. 243 1991 223
7. L.F.C. de Oliveira, J.G. da Silva Lopes, P.M.V.B. Barone, M.C.C. Ribeiro, and P.S. Santos J. Mol. Struct. (THEOCHEM) 510 1999 97
8. J.G.S. Lopes, L.F.C. de Oliveira, and P.S. Santos Spect. Acta Part A 57 2001 399
9. M.D. Glick, G.L. Downs, and L.F. Dahl Inorg. Chem. 3 1964 1712
10. M.D. Glick, and L.F. Dahl Inorg. Chem. 5 1966 289
11. F. Dumestre, B. Soula, A.M. Galibert, P.L. Fabre, G. Bernardinelli, B. Donnadieu, and P. Castan J. Chem. Soc. Dalton Trans. 24 1998 4131
12. N.S. Gonçalves, P.S. Santos, and I. Vencato Acta Cryst. C 52 1996 622
13. P. von, R. Schleyer, K. Najafian, B. Kiran, and H. Jiao J. Org. Chem. 65 2000 426
14. G.M.A. Junqueira, W.R. Rocha, W.B. De Almeida, and H.F. Dos Santos J. Mol. Struct. (THEOCHEM) 684 2004 141
15. J. Aihara J. Am. Chem. Soc. 103 1981 1633
16. D. Quiñonero, A. Fronteira, P. Ballester, and P.M. Deyà Tetrahedron Lett. 41 2000 2001
17. M.-F. Cheng, C.-L. Li, and W.-K. Li Chem. Phys. Lett. 391 2004 157
18. M. Takahashi, K. Kaya, and M. Ito Chem. Phys. 35 1978 293
19. G. Seitz, and P. Imming Chem. Rev. 92 1992 1227
20. B. Zhao, and M.H. Back Can. J. Chem. 70 1992 135
21. M. Dory, J.M. André, J. Delhalle, and J.O. Morley J. Chem. Soc. Faraday. Trans. 16 1994 2319
22. P.L. Fabre, F. Dumestre, B. Soula, and A.M. Galibert Electrochim. Acta 45 2000 2697
23. C.C. Wang, C.T. Kuo, P.T. Chou, and G.H. Lee Angew. Chem. Int. Ed. 43 2004 4507
24. C.K. Lam, M.F. Cheng, C.L. Li, J.P. Zhang, X.M. Chen, W.K. Li, and T.C.W. Mak Chem. Commun. 4 2004 448
25. R. West, and D.L. Powell J. Am. Chem. Soc. 85 1963 2577
26. L. Farnell, L. Radom, and M.A. Vincent J. Mol. Struct. (THEOCHEM) 76 1981 1
27. C. Puebla, and T.K. Ha J. Mol. Struct. (THEOCHEM) 137 1986 171
28. T.K. Ha, and C. Puebla J. Mol. Struct. (THEOCHEM) 137 1986 183
29. H. Torii, and M. Tasumi J. Mol. Struct. (THEOCHEM) 334 1995 15
30. G.M.A. Junqueira, W.R. Rocha, W.B. De Almeida, and H.F. Dos Santos Phys. Chem. Chem. Phys. 3 2001 3499
31. G.M.A. Junqueira, W.R. Rocha, W.B. De Almeida, and H.F. Dos Santos Phys. Chem. Chem. Phys. 4 2002 2517
32. G.M.A. Junqueira, W.R. Rocha, W.B. De Almeida, and H.F. Dos Santos Phys. Chem. Chem. Phys. 4 2002 2919
33. G.M.A. Junqueira, W.R. Rocha, W.B. De Almeida, and H.F. Dos Santos Phys. Chem. Chem. Phys. 5 2003 437
34. M.P. Allen, and D.J. Tildesley Computer Simulation of Liquids 1987 Oxford University Press Oxford
35. M. Metropolis, M.N. Rosenbluth, A.H. Rosenbluth, A.H. Teller, and E. Teller J. Chem. Phys. 21 1953 1087
36. D.R. Lide, Editor-in-Chief, Handbook of Chemistry and Physics, 73rd ed., 1992-1993, CRC-Press, Boca Raton.
37. W.L. Jörgensen, BOSS version 3.5, Biochemical and Organic Simulation System.
38. C.M. Breneman, and K.B. Wiberg J. Comp. Chem. 11 1990 361
39. W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, R.W. Impey, and M.L. Klein J. Chem. Phys. 79 1983 926
40. K. Coutinho, and S. Canuto Adv. Quantum Chem. 28 1997 89
41. W.R. Rocha, K. Coutinho, W.B. De Almeida, and S. Canuto Chem. Phys. Lett. 127 2001 335
42. K.J. De Almeida, K. Coutinho, W.B. De Almeida, W.R. Rocha, and S. Canuto Phys. Chem. Chem. Phys. 3 2001 1583
43. K. Coutinho, and S. Canuto J. Chem. Phys. 113 2000 9132
44. S. Canuto, and K. Coutinho Int. J. Quantum Chem. 77 2000 192
45. J. Ridley, and M.C. Zerner Theor. Chim. Acta 32 1973 111
46. M.C. Zerner, R. Loew, R.F. Kirchner, and V.T. Mueller-Westerholf J. Am. Chem. Soc. 102 1980 589
47. D. Head, and M.C. Zerner Chem. Phys. Lett. 131 1986 359
48. W.D. Edwalds, and M.C. Zerner Theor. Chim. Acta 72 1987 347
49. K. Coutinho, S. Canuto, DICE: A Monte Carlo Program for Liquid Simulation, University of São Paulo.
50. M.C. Zerner,. ZINDO: A Semi-Empirical Program Package, University of Florida, Gainesville, FL32611.
51. 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, J.A. Pople, GAUSSIAN 03, Revision B.05, Gaussian, Inc., Pittsburgh, PA, 2003.
52. B. Zhao, and M.H. Back Can. J. Chem. 70 1992 135