Structural and new spectroscopic properties of neutral [M(dmit)M 2] (dmit = C3S52-, 1,3-dithiole-2-thione-4,5-dithiolate) and [M}H2timdt) 2]H2timdt = H2C3N2S 31-, monoanion of imidazolidine-2,4,5-trithione) complexes within the density functional approach

Theoretical Chemistry Accounts

Volumn 117, Issue 5-6, 2007, Pages 621-635

  Romaniello, Pina ^a   Lelj, Francesco ^a   Arca, Massimiliano ^b   Devillanova, Francesco A ^b  

^a UNIVERSITY OF BASILICATA   (Italy)

^b Dipto di Chim Inorg ed Analitica   (Italy)

Author keywords

D8 Transition metal ions; Density functional calculations; Dithiolenes; Scalar relativistic effects; TD DFT; ZORA

Indexed keywords

EID: 34247643228     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-006-0194-1     Document Type: Article

References (51)

1. Aragoni MC, Area M, Demartin F, Devillanova FA, Garau A, Isaia F, Lelj F, Lippolis V, Verani G (1999) J Am Chem Soc 121:7098
2. Nakamura T, Underbill AE, Coomber AT, Friend RH, Tajima H, Kobayashi A, Kobayashi H (1995) Inorg Chem 34:870
3. Williams R, Billing E, Waters JH, Gray HB (1966) J Am Chem Soc 88:43
4. Ferraro JR, Williams JM (1987) Introduction to synthetic electrical conductors. Academic, New York
5. Cassoux P, Valade L, Kobayashi H, Kobayashi A, Clark RA, Underbill AE (1991) Coord Chem Rev 110:115
6. Pomaréde B, Garreau B, Malfant I, Valade L, Cassoux P, Legros JP, Audouard A, Brossard L, Ulmet JP, Doublet ML, Canadell E (1994) Inorg Chem 33:3401
7. Sun S, Wu P, Zhu D, Ma Z, Shi N (1998) Inorg Chim Acta 268:103
8. Sato A, Kobayashi H, Naito T, Sakai F, Kobayashi A (1997) Inorg Chem 36:5262
9. Kochurani, Singh HB, Jasisinski JP, Paight ES, Butcher RJ (1997) Polyhedron 16:3505
10. Matsubayashi G, Natsuaki K, Nakano M, Tamura H, Arakow R (1997) Inorg Chim Acta 262:103
11. Yeldhuizen Y, Veldman N, Lakin MT, Spek AL, Paulus PM, Faulmann C, Haasnoot .TG, Maaskant MJA, Reedijk J (1996) Inorg Chim Acta 245:27
12. Fujiwara H, Arai E, Kobayashi H (1997) J Chem Soc Chem Commun 9:837
13. Faulman C, Cassoux C (2004) Prog Inorg Chem 52:399
14. Cummings SD, Eisenberg R (2004) Prog Inorg Chem 52:3.15
15. McMaster J, Tunnel JM, Garner CD (2004) Prog Inorg Chem 52:539
16. Kirk ML, McNaughton RL, Helton ME (2004) Prog Inorg Chem 52:111
17. Kato R (2004) Chem Rev 104:5319
18. Hohenberg P, Kohn W (1964) Phys. Rev. B 136:864
19. Casida ME (1995) Chong DP (ed) Recent advances in Density Functional Methods, Part I. World Scientific, Singapore, p 155
20. Casida ME (1996) Seminario JM (ed) Recent developments and applications of modern density functional theory. Elsevier, Amsterdam, p 391
21. Pyykkö P (1988) Chem Rev 88:563
22. Pyykkö P (1991) Wolson S, Grant IP and Gyorffy BL (eds) The effect of relativity in atom, molecules and solid-state. Plenum, New York, p 1
23. van Lenthe E (1996) PhD thesis, Free University, Amsterdam
24. van Lenthe E, Baerends EJ, Snijders JG (1993) J Chem Phys 99:4597
25. van Lenthe E, Baerends EJ, Snijders JG (1994) J Chem Phys 101:9783
26. Romaniello P, Aragoni MC, Area M, Cassano T, Denotti C, Devillanova FA, Isaia F, Lelj F, Lippolis V, Tommasi R (2003) J Phys Chem A107:9679
27. Romaniello P, Lelj F (2003) Chem Phys Lett 372:51
28. Romaniello P, Lelj F (2003) J Mol Struct Theochem 636:23
29. Cassano T, Tommasi R, Nitti L, Aragoni MC, Area M, Denotti C, Devillanova FA, Isaia F, Lippolis V, Lelj, Romaniello P (2003) J Chem Phys 118:5995
30. van Gisbergen SJA (1998) PhD thesis, Free University, Amsterdam
31. Rosa A, Ricciardi G, Gritsenko OV, Baerends FJ (2004) Struct Bonding 112:49 (For a recent overview of the performance of the various GGA and hybrid functional on transition metal complexes)
32. Becke A (1988) Phy Rev A 38:3098
33. Perdew JP (1986) Phys Rev B 33:8822
34. Lee C, Yang W, Parr RG (1988) Phys Rev B 37:785
35. Becke AD (1993) J Chem Phys 98:5648
36. Perdew JP, Burke K, Ernzerhof M (1997) Phys Rev Lett 77:3865
37. Adamo C, Barone V (1999) J Chem Phys 110:6158
38. van Leeuwen R, Baerends EJ (1994) Phys Rev A 49:2421
39. Davidson ER (1975) J Comp Phys 17:87
40. van Gisbergen SJA, Groenevald JA, Rosa A, Snijders JG, Baerends EJ (1999) J Phys Chem A 103:6835
41. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KM, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson BG, Chen W, Wong MW, Andres JL, Head-Gordon M, Replogle ES, Pople JA (1998) Gaussian 98, Gaussian, Inc, Pittsburgh, PA
42. Fonseca Guerra C, Visser O, Snijders JG, te Velde G, Baerends EJ (1995) In: dementi E, Corongiu G (eds) Methods and techniques of computational chemistry, STEF, Cagliari, p 303
43. ADF STO basis sets available on line at http://www.scm.com/Downloads/ Downloads.html
44. Valde L, Legros JP, Bousseau M, Cassoux P, Garbauskas M, Interrante LV (1985) J Chem Soc Dalton Trans 4:783
45. Area M, Demartin F, Devillanova FA, Garau A, Isaia F, Lelj F, Lippolis V, Pedraglio S, Verani G (1998) J Chem Soc Dalton Trans 22:3731
46. Aragoni MC, Area M, Crisponi G, Nurchi VM (1995) Anal Chim Acta 3.16:195
47. Ziegler T, Rauk A (1977) Theor Chim Acta 46:1
48. Ziegler T, Rauk A (1979) Inorg Chem 18:1558
49. van Gisbergen SJA, Snijders JG, Baerends EJ (1997) Phys Rev Lett 78:3097
50. Pokhodnya KI, Faulmann C, Malfant I, Andreu-Solano R, Cassoux P, Mlayah A, Smirnov D, Leotin J (1999) Synth Met 103:2016
51. Liu HL, Tanner DB, Pullen AE, Abboud KA, Reynolds JR (1996) Phys Rev B 53:10557