DFT study of substitution effect on the geometry, IR spectra, spin state and energetic stability of the ferrocenes and their pentaphospholyl analogues

Journal of Organometallic Chemistry

Volumn 695, Issue 24, 2010, Pages 2586-2595

  Gryaznova, Tatyana P ^a   Katsyuba, Sergey A ^a   Milyukov, Vasiliy A ^a   Sinyashin, Oleg G ^a  

^a A E ARBUZOV INSTITUTE OF ORGANIC AND PHYSICAL CHEMISTRY   (Russian Federation)

Author keywords

DFT; Energetics; Ferrocene; IR; Pentaphosphaferrocene; Spin state

Indexed keywords

COMPLEXATION; DYES; FUNCTIONAL GROUPS; IRON COMPOUNDS; ORGANIC POLYMERS; PHOSPHORUS; STRUCTURAL OPTIMIZATION; SULFUR COMPOUNDS;

DFT; ENERGETICS; FERROCENES; IR; PENTAPHOSPHAFERROCENE; SPIN STATE;

SPIN DYNAMICS;

EID: 84962440634     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jorganchem.2010.08.031     Document Type: Article

References (78)

1. T.J. Kealy, and P.L. Pauson Nature 168 1951 1039 1040
2. S.A. Miller, J.A. Tebboth, and J.F. Tremaine J. Chem. Soc. 1952 632 635
3. G. Wilkinson, M. Rosenblum, M.C. Whiting, and R.B. Woodward J. Am. Chem. Soc. 74 1952 2125 2126
4. R. Rulkens, A.J. Lough, I. Manners, S.R. Lovelace, C. Grant, and W.E. Geiger J. Am. Chem. Soc. 118 1996 12683 12695
5. M. Refaei, L.I. Espada, and M. Sharadam Proceedings of SPIE vol. 4036 2000 The International Society for Optical Engineering 123 131
6. A.E.-W. Sarhan, Y. Nouchi, and T. Izumi Tetrahedron 59 2003 6353 6362
7. C. Paquet, P.W. Cyr, E. Kumacheva, and I. Manners Chem. Commun. 10 2004 234 235
8. D.R. Van Staveren, and N. Metzler-Nolte Chem. Rev. 104 2004 5931 5985
9. R.K. Nagarale, J.M. Lee, and W. Shin Electrochim. Acta 54 2009 6508 6514
10. J.-D. Qiu, and M. Xiong Biosens. Bioelectron. 24 2009 2649 2653
11. J. Frunzke, M. Lein, and G. Frenking Organometallics 21 2002 3351 3359
12. G. Frison, F. Mathey, and A. Sevin J. Phys. Chem. A 106 2002 5653 5659
13. J. Bai, A.V. Virovets, and M. Scheer Science 300 2003 781 783
14. M. Scheer, A. Schindler, C. Gröger, A.V. Virovets, and E.V. Peresypkina Angew. Chem. Int. Ed. 48 2009 5046 5049
15. M. Scheer, L.J. Gregoriades, A.V. Virovets, W. Kunz, R. Neueder, and I. Krossing Angew. Chem. Int. Ed. 45 2006 5689 5693
16. O.J. Scherer, and T. Bruck Angew. Chem. 99 1987 59
17. O.J. Scherer, T. Bruck, and G. Wolmershauser Chem. Ber. 121 1988 935 938
18. O.J. Scherer, T. Hilt, and G. Wolmershauser Organometallics 17 1998 4110 4112
19. V.A. Miluykov, O.G. Sinyashin, O. Scherer, and E. Hey-Hawkins Mendeleev Commun. 12 2002 1 2
20. F. Dielmann, R. Merkle, S. Heinl, and M. Scheer Z. Naturforsch. Sect. B. J. Chem. Sci. 64 2009 3 10
21. M. Scheer, K. Schuster, A. Krug, and H. Hartung Chem. Ber. 130 1997 1299 1304
22. P. Hohenberg, and W. Kohn Phys. Rev. 136 1964 B864 B871
23. R.G. Parr, and W. Yang Density Functional Theory of Atoms and Molecules 1989 Oxford University Press New York
24. N. Matsuzawa, J. Seto, and D.A. Dixon J. Phys. Chem. A 101 1997 9391 9398
25. M.J. Mayor-López, and J. Weber Chem. Phys. Lett. 281 1997 226 232
26. A.M. Orendt, J.C. Facelli, Y.J. Jiang, and D.M. Grant J. Phys. Chem. A 102 1998 7692 7697
27. L. Maron, and O. Eisenstein J. Phys. Chem. A 104 2000 7140 7143
28. Z.-F. Xu, Y. Xie, W.-L. Feng, and H.F. Schaefer III J. Phys. Chem. A 107 2003 2716 2729
29. S. Coriani, A. Haaland, T. Helgaker, and P. Jorgensen ChemPhysChem 7 2006 245 249
30. E.J.P. Malar Eur. J. Inorg. Chem. 2004 2723 2732
31. G. Zhang, H. Zhang, M. Sun, Y. Liu, X. Pang, X. Yu, B. Liu, and Z. Li J. Comput. Chem. 28 2007 2260 2274
32. T.-Y. Lee, P.-R. Chiang, M.-C. Tsai, C.-Y. Lin, and J.-H. Huang J. Mol. Struct. 935 2009 102 109
33. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, 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.H. 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, and J.A. Pople Gaussian 03, Revision B.05 2004 Gaussian, Inc. Wallingford, CT
34. A.D. Becke J. Chem. Phys. 98 1993 5648 5652
35. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B37 1988 785 789
36. J.P. Perdew P. Ziesche, H. Eschrig, Electronic Structure of Solids '91 1991 Akademie Verlag Berlin 11
37. J.P. Perdew, and Y. Wang Phys. Rev. B45 1992 13244 13249
38. N.C. Handy, and A.J. Cohen Mol. Phys. 99 2001 403 412
39. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865 3868
40. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 78 1997 1396
41. P.C. Hariharan, and J.A. Pople Theor. Chim. Acta 28 1973 213 222
42. D.E. Woon, and T.H. Dunning J. Chem. Phys. 99 1993 3730 3737
43. T.H. Dunning Jr., and P.J. Hay Modern Theoretical Chemistry vol. 3 1976 Plenum New York pp. 1-28
44. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 270 283
45. W.R. Wadt, and P.J. Hay J. Chem. Phys. 82 1985 284 298
46. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 299 310
47. V.A. Sipachev J. Mol. Struct. 567-568 2001 67 72
48. V.A. Sipachev Struct. Chem. 11 2000 167 172
49. S. Miertus, E. Scrocco, and J. Tomasi J. Phys. Chem. 55 1981 117 129
50. M. Cossi, G. Scalmani, N. Rega, and V. Barone J. Chem. Phys. 117 2002 43 54
51. E.O. Fischer, and W. Pfab Z. Naturforsch. B. 7 1952 377 379
52. P.F. Eiland, and R. Pepinsky J. Am. Chem. Soc. 74 1952 4971
53. J.D. Dunitz, and L.E. Orgel Nature 171 1953 121 122
54. J.D. Dunitz, L.E. Orgel, and A. Rich Acta Crystallogr. 9 1956 373 375
55. R.K. Bohn, and A. Haaland J. Organomet. Chem. 5 1966 470 476
56. A. Haaland, and J.E. Nilsson Acta Chem. Scand. 22 1968 2653 2670
57. A. Haaland, J. Lusztyk, D.P. Novak, J. Brunvoll, and K.B. Starowieyski J. Chem. Soc. Chem. Commun. 1974 54 55
58. P. Seiler, and J.D. Dunitz Acta Crystallogr., Sect. B. 38 1982 1741 1745
59. Yu.T. Struchkov, V.G. Andrianov, T.N. Sal'nikova, I.R. Lyatifov, and R.B. Materikova J. Organomet. Chem. 145 1978 213 223
60. D.P. Freyberg, J.L. Robbins, K.N. Raymond, and J.C. Smart J. Am. Chem. Soc. 101 1979 892 897
61. A. Almenningen, A. Haaland, S. Samdal, J. Brunvoll, J.L. Robbins, and J.C. Smart J. Organomet. Chem. 173 1979 293 299
62. R. Blom, Th Bruck, and O.J. Scherer Acta Chem. Scand. 43 1989 458 462
63. E.R. Lippincott, and R.D. Nelson Spectrochimica Acta 10 1958 307 329
64. R.T. Bailey, and E.R. Lippincott Spectrochimica Acta 21 1965 389 398
65. D.M. Duggan, and D.N. Hendrickson Inorg. Chem. 14 1975 955 970
66. L. Phillips, A.R. Lacey, and M.K. Cooper J. Chem. Soc., Dalton Trans. 1988 1383 1391
67. K. Nakamoto Infrared and Raman Spectra of Inorganic and Coordination Compounds-Part B fifth ed. 1997 Wiley New York p. 286
68. É Bencze, B.V. Lokshin, J. Mink, W.A. Herrmann, and F.E. Kühn J. Organomet. Chem. 627 2001 55 66
69. M.L. McKee J. Phys. Chem. 96 1992 1683 1690
70. M. Swart Inorg. Chim. Acta 360 2007 179 189
71. Y. Einaga, Y. Yamada, and T. Tominaga J. Radioanal. Nucl. Chem. 218 1997 97 100
72. Y. Einaga, M. Kotake, Y. Yamada, and O. Sato Chem. Lett. 32 2003 846 847
73. M. Swart, A.R. Groenhof, A.W. Ehlers, and K. Lammertsma J. Phys. Chem. A 108 2004 5479 5483
74. M.F. Ryan, J.R. Eyler, and D.E. Richardson J. Am. Chem. Soc. 114 1992 8611 8619
75. S.G. Lias, J.E. Bartmess, J.F. Liebman, J.L. Holmes, R.D. Levin, and W.G. Mallard J. Phys. Chem. Ref. Data 17 Suppl.1 1988
76. S. Katsyuba, R. Schmutzler, and J. Grunenberg Dalton Trans. 9 2005 1701 1706
77. M.J. Mayor-López, and H.P. Luthi J. Chem. Phys. 113 2000 8009 8014
78. Gaussian output files for IR spectra computations can be received from the authors upon request.