Identifying of charge-transfer transitions and reactive centers in M(diimine)(dithiolate) complexes by DFT techniques

Coordination Chemistry Reviews

Volumn 254, Issue 13-14, 2010, Pages 1448-1456

  Mitsopoulou, Christiana A ^a  

^a UNIVERSITY OF ATHENS   (Greece)

Author keywords

DFT technique; Diimine ligands; Dithiolato and dithiolene ligands; Excited states; Fukui; NICS; Stacking interactions

Indexed keywords

EID: 77953479906     PISSN: 00108545     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ccr.2009.12.035     Document Type: Review

References (102)

1. Mueller-Westerhoff V.P., and Yoon D.I. Tetrahedron 47 (1991) 440
2. Battaglia R., Henning R., Dinh-Ngoc B., Schlamann W., and Kisch H. J. Mol. Catal. 21 (1983) 239
3. E. Vrachnou, C. Mitsopoulou, D. Katakis, J. Konstantatos, in: D.O. Hall, G. Grassi (Eds.), Photoconversion Processes for Energy and Chemicals: Energy from Biomass, vol. 5, Elsevier Applied Science, 1989, p. 1098.
4. Mitsopoulou C., Konstantatos J., Katakis D., and Vrachnou E. J. Mol. Catal. 67 (1991) 137
5. Katakis D., Mitsopoulou C., Konstantatos J., Vrachnou E., and Falaras P. J. Photochem. Photobiol. A: Chem. 68 (1992) 375
6. Katakis D., Mitsopoulou C., and Vrachnou E. J. Photochem. Photobiol. A: Chem. 81 (1994) 103
7. Lyris E., Argyropoulos D., Mitsopoulou C., Katakis D., and Vrachnou E. J. Photochem. Photobiol. A: Chem. 108 (1997) 51
8. Humphry-Baker R., Mitsopoulou C.A., Katakis D., and Vrachnou E. J. Photochem. Photobiol. A: Chem. 114 (1998) 137 3
9. Samios J., Katakis D., Dellis D., Lyris E., and Mitsopoulou C.A. J. Chem. Soc., Faraday Trans. 94 (1998) 3169
10. Paw W., Cummings S.D., Mansour M.A., Connick W.B., Geiger D.K., and Eisenberg R. Coord. Chem. Rev. 171 (1998) 125
11. Hissler M., McGarrah J.E., Connick W.B., Geiger D.K., Cummings S.D., and Eisenberg R. Coord. Chem. Rev. 208 (2000) 115
12. Chen C.-T., Liao S.-Y., Lin K.-J., and Lai L.-L. Adv. Mater. 3 (1998) 334
13. Cummings .D.K., Cheng L.-T., and Eisenberg R. Chem. Mater. 9 (1997) 440
14. R.S. Pilato, E.I. Stiefel, in: J. Reedijik (Ed.), Bioinorganic Catalysis, Marcel Dekker, New York, 1998.
15. Schrauzer G.N. Acc. Chem. Res. 2 (1969) 72
16. McCleverty J.A. Prog. Inorg. Chem. 10 (1968) 49
17. Argyropoulos D., Mitsopoulou C.A., and Katakis D. Inorg. Chem. 35 (1996) 5549
18. Argyropoulos D., Lyris E., Mitsopoulou C.A., and Katakis D. J. Chem. Soc. Dalton Trans. (1997) 615
19. Burns R.P., and McAuliffe C.A. Adv. Inorg. Chem. Radiochem. 22 (1979) 303
20. Falaras P., Mitsopoulou C., Argyropoulos D., Lyris E., Vrachnou E., Katakis D., and Psaroudakis N. Inorg. Chem. 34 (1995) 4536
21. Mitsopoulou C.A., Lyris E., Veltsos S., and Katakis D. Inorg. React. Mech. 3 (2001) 99
22. E.I. Stiefelin, in: K.D. Karlin (Ed.), Dithiolene Chemistry: Synthesis, Properties and Applications, Prog. Inorg. Chem., vol. 52, 2004.
23. Miller T.R., and Dance I.G. J. Am. Chem. Soc. 95 (1973) 6970
24. Huertas S., Hissler M., McGarrah J.E., Lachicotte R.J., and Eisenberg R. Inorg. Chem. 40 (2001) 1183
25. Connick W.B., Geiger D., and Eisenberg R. Inorg. Chem. 38 (1999) 3264
26. Paw W., Lachicotte R.J., and Eisenberg R. Inorg. Chem. 37 (1998) 4139
27. Zuleta J.A., Burberry M.S., and Eisenberg R. R. Coord. Chem. Rev. 97 (1990) 47
28. Zuleta J.A., Chesta C.A., and Eisenberg R. J. Am. Chem. Soc. 111 (1989) 8916
29. Matsubayashi G., Nakano M., and Tamura H. Coord. Chem. Rev. 226 (2002) 143
30. Kaasjager V.E., Bouwman E., Gorter S., Reedijk J., Grapperhaus C.A., Reibenspies J.H., Smee J.J., Darensbourg M.Y., Derecskei-Kovacs A., and Thomson L.M. Inorg. Chem. 41 (2002) 1837
31. Si J., Yang Q., Wang Y., Ye P., Wang S., Qin J., and Lin D. Opt. Commun. 132 (1996) 311
32. Islam A., Sugihara H., Hara K., Singh L.P., Katoh R., Yanakida M., Takahashi Y., Murata S., and Arakawa H. Inorg. Chem. 40 (2001) 5371
33. Geary E.A.M., Yellowlees J., Jack L.A., Oswald I.D.H., Parsons S., Hirata N., and Durrant J.R. N. Robertson Inorg. Chem. 44 (2005) 242
34. C.A. Mitsopoulou, G. Lappa, E. Stathatos, P. Lianos, unpublished results.
35. Mitsopoulou C.A., Dagas C., and Makedonas C. Inorg. Chim. Acta 361 (2008) 1973
36. Mitsopoulou C.A., Dagas C.E., and Makedonas C. J. Inorg. Biochem. 102 (2008) 77
37. Cummings S.D., and Eisenberg R. Inorg. Chem. 34 (1995) 2007
38. Makedonas C., Mitsopoulou C.-A., Lahoz F.J., and Balana A.I. Inorg. Chem. 42 (2003) 8853
39. Keefer C.E., Bereman R.D., Purrington S.T., Knight B.W., and Boyle P.D. Inorg. Chem. 38 (1999) 2294
40. Vlček Jr. A. Coord. Chem. Rev. 230 (2002) 225
41. Makedonas C., and Mitsopoulou C.A. Eur. J. Inorg. Chem. (2007) 110
42. Makedonas C., Veroni I., and Mitsopoulou C.A. Eur. J. Inorg. Chem. (2007) 120
43. Puthraya K.H., and Srivastava T.S. Tetrahedron 4 (1985) 1579
44. Zhang Y., Ley K.D., and Schanze K.S. Inorg. Chem. 35 (1996) 7102
45. Cocker T.M., and Bachman R.E. Inorg. Chem. 40 (2001) 1550
46. Connick W.B., and Gray H.B. J. Am. Chem. Soc. 119 (1997) 11620
47. Lim B.S., Fomitchev D.V., and Holm R.H. Inorg. Chem. 40 (2001) 4257
48. Vlček Jr. A., and Záliš S. Coord. Chem. Rev. 251 (2007) 258
49. Makedonas C., and Mitsopoulou C.A. Eur. J. Inorg. Chem. (2006) 2460
50. Makedonas C., and Mitsopoulou C.A. Eur. J. Inorg. Chem. (2006) 590
51. Cambridge Structural Database, Chem. Des. Autom. News 8 (1993) 31.
52. Buhl M., Reimann C., Pantazis D.A., Bredow T., and Neese F. J. Chem. Theory Comput. 4 (2008) 1449
53. McLean A.D., and Chandler G.S. J. Chem. Phys. 72 (1980) 5639
54. Krishnan R., Binkley J.S., Seeyer R., and Pople J.A. J. Chem. Phys. 72 (1980) 650
55. Andrae D., Haeussermann U., Dolg M., Stoll H., and Preuss H. Theor. Chim. Acta 77 (1990) 123
56. Peterson K.A., Figgen D., Dolg M., and Stoll H. J. Chem. Phys. 126 (2007) 124101
57. C. Makedonas, C.A. Mitsopoulou, Unpublished results.
58. Adams C.J., Fey N., Parfitt M., Pope S.J.A., and Weinstein J.A. Daltons Trans. (2007) 4446
59. Petit L., Maldivi P., and Adamo C. J. Chem. Theor. Comput. 1 (2005) 953
60. Makedonas C., and Mitsopoulou C.A. Inorg. Chim. Acta 360 (2007) 3997
61. W. Koch, M.C. Holthausen, A Chemist's Guide to Density Functional Theory, 2nd ed., Wiley-VCH Verlag GmbH, Weinheim, 2001.
62. Bevilacqua J.M., and Eisenberg R. Inorg. Chem. 33 (1994) 2913
63. Veroni I., Makedonas C., Rontoyianni A., and Mitsopoulou C.A. J. Organomet. Chem. 691 (2006) 267
64. Makedonas C., Veroni I., and Mitsopoulou C.A. J. Eur. Inorg. Chem. (2007) 120
65. Veroni E., Rontoyiani A., and Mitsopoulou C.A. Dalton Trans. 2 (2003) 255
66. Veroni I., Mitsopoulou C.A., and Lahoz F.J. J. Organomet. Chem. 691 (2006) 5955
67. Veroni I., Mitsopoulou C.A., and Lahoz F.J. J. Organomet. Chem. 693 (2008) 2451
68. Perlepes S.P., Garoufis A., Sletten J., Bakalbassis E.G., Plakatouras G., Katsarou E., and Hadjiliadis N. Inorg. Chim. Acta 261 (1997) 93
69. Sigman D.S. Acc. Chem. Res. 19 (1986) 180
70. Chakravarty A.R. J. Chem. Sci. 118 (2006) 443
71. Geary E.A.M., McCall K.L., Turner A., Murray P.R., McInnes E.J.L., Jack L.A., Yellowlees L.J., and Robertson N. Daltons Trans. (2008) 3701
72. Moorcraft L.P., Morandeira A., Durrant J.R., Jennings J.R., Peter L.M., Parsons S., Turner A., Yellowlees L.J., and Robertson N. Daltons Trans. (2008) 6940
73. Hu X.-Y., Liu X.-J., and Feng J.-K. Chin. J. Chem. 25 (2007) 1370
74. Sakamoto R., Kume S., Sugimoto M., and Nishihara H. Chem. Eur. J. 15 (2009) 1429
75. Pilia L., Artizzu F., Faulmann C., Mercuri M.L., Serpe A., and Deplano P. Inorg. Chem. Commun. 12 (2009) 490
76. Curreli S., Deplano P., Faulmann C., Ienco A., Mealli C., Mercuri M.L., Pilia L., Pintus G., Serpe A., and Trogu E.F. Inorg. Chem. 43 (2004) 5069
77. Stoyanov S.R., Villegas J.M., and Rillema D.P. Inorg. Chem. Commun. 7 (2004) 838
78. Flleman W.L., and Connick W.B. Comments Inorg. Chem. 23 (2002) 205
79. Schleyer P.V.R., Maerker C., Drausfeld A., Jiao H., and Hommes N.J.R.V.E. J. Am. Chem. Soc. 118 (1996) 6317
80. Schleyer P.V.R., Manoharan M., Wang Z.-X., Kiran B., Jiao H., Puchta R., and Hommes N.J.R.V.E. Org. Lett. 316 (2001) 2465
81. Fokin A.A., Jiao H., and Schleyer P.V.R. J. Am. Chem. Soc. 120 (1998) 9364
82. Hirsch A., Chen Z., and Jiao H. Angew. Chem. Int. Ed. 39 (2000) 3915
83. Schleyer P.V.R., Kiran B., Simon D.V., and Sorensen T.S. J. Am. Chem. Soc. 122 (2000) 510
84. Schleyer P.V.R., Jiao H., Hommes N.J.R.V.E., Malkin V.G., and Malkina O.L. J. Am. Chem. Soc. 119 (1997) 12669
85. Liu G., Fang Q., and Wang C.C. J. Mol. Struct. (THEOCHEM) 679 (2004) 115
86. Masui H. Coord. Chem. Rev. 219 (2001) 957
87. Masui H., Lever A.B.P., and Dodsworth E.S. Inorg. Chem. 32 (1993) 258
88. Lever A.B.P., Masui H., Metcalfe R.A., Stufkens D.J., Dodsworth E.S., and Auburn P.R. Coord. Chem. Rev. 125 (1993) 317
89. Lauterbach C., and Fabian J. Eur. J. Inorg. Chem. (1999) 1995
90. Periyasamy G., Burton N.A., Hillier I.H., Vincent M.A., Disley H., McMaster J., and Garner D.C. Faraday Discuss. 135 (2007) 469
91. Rzepa H.S., and Cass M.E. Inorg. Chem. 46 (2007) 8024
92. Vogler A., and Kunkely H. J. Am. Chem. Soc. 103 (1981) 1559
93. Ayers P.W., and Levy M. Theor. Chem. Acc. 103 (2000) 353
94. Geerlings P., De Proft F., and Langenaeker W. Chem. Rev. 103 (2003) 1793
95. Ayers P.W., Anderson J.S.M., and Bartolotti L.J. Int. J. Quantum Chem. 101 (2005) 520
96. Parr R.G., and Yang W. Density Functional Theory of Atoms and Molecules (1989), Oxford University Press, Oxford
97. Parr R.G., and Yang W. J. Am. Chem. Soc. 106 (1984) 4049
98. Yang W., Parr R.G., and Pucci R. J. Chem. Phys. 81 (1984) 2862
99. Fukui K. Science 218 (1982) 747
100. Ríos-Escudero A., Costamagna I., and Cárdenas-Jirón G.I. J. Phys. Chem. A 108 (2004) 7253
101. Makedonas C., and Mitsopoulou C.A. Eur. J. Inorg. Chem. (2007) 4176
102. Lue J., Gao S.-Y., Lin J.-X., Shi L.-X., Cao R., and Batten S.R. Dalton Trans. (2009) 1944