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Volumn 5, Issue 5, 1999, Pages 1598-1608

A computational study of two-state conformational changes in 16-electron [CpW(NO)(L)] complexes (L = PH3, CO, CH2, HCCH, H2CCH2)

(3) Smith, Kevin M a Poli, Rinaldo a Legzdins, Peter b

a UNIVERSITÉ DE BOURGOGNE (France)

b UNIVERSITY OF BRITISH COLUMBIA (Canada)

Author keywords

Density functional calculations; Ligand effects; pi interactions; Spin crossover; Tungsten

Indexed keywords

CYCLOPENTADIENYL TUNGSTEN NITRIC OXIDE COMPLEX; ORGANOMETALLIC COMPOUND; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; CONFORMATIONAL TRANSITION; CRYSTALLOGRAPHY; ENERGY; GEOMETRY; MOLECULAR INTERACTION; SOLID STATE;

EID: 0032965226 PISSN: 09476539 EISSN: None Source Type: Journal
DOI: 10.1002/(sici)1521-3765(19990503)5:5<1598::aid-chem1598>3.0.co;2-w Document Type: Article

Times cited : (30)

References (56)

1
- 21344458504
- P. E. M. Siegbahn, Adv. Chem. Phys. 1996, 93, 333-387.
- (1996) Adv. Chem. Phys. , vol.93 , pp. 333-387
- Siegbahn, P.E.M.¹

2
- 0000714026
- R. Poli, Chem. Rev. 1996, 96, 2135-2204.
- (1996) Chem. Rev. , vol.96 , pp. 2135-2204
- Poli, R.¹

3
- 0000063983
- R. Poli, Acc. Chem. Res. 1997, 30, 494-501.
- (1997) Acc. Chem. Res. , vol.30 , pp. 494-501
- Poli, R.¹

4
- 0029962350
- P. E. M. Siegbahn, J. Am. Chem. Soc. 1996, 118, 1487-1496.
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 1487-1496
- Siegbahn, P.E.M.¹

5
- 0031979212
- S. Shaik, M. Filatov, D. Schröder, H. Schwarz, Chem. Eur. J. 1998, 4, 193-199.
- (1998) Chem. Eur. J. , vol.4 , pp. 193-199
- Shaik, S.¹ Filatov, M.² Schröder, D.³ Schwarz, H.⁴

6
- 0000856006
- M.-D. Su, S.-Y. Chu, Inorg. Chem. 1998, 37, 3400-3406.
- (1998) Inorg. Chem. , vol.37 , pp. 3400-3406
- Su, M.-D.¹ Chu, S.-Y.²

7
- 0032494426
- H. Yang, M. C. Asplund, K. T. Kotz, M. J. Wilkens, H. Frei, C. B. Harris, J. Am. Chem. Soc. 1998, 120, 10154-10165.
- (1998) J. Am. Chem. Soc. , vol.120 , pp. 10154-10165
- Yang, H.¹ Asplund, M.C.² Kotz, K.T.³ Wilkens, M.J.⁴ Frei, H.⁵ Harris, C.B.⁶

8
- 0030907255
- D. W. Keogh, R. Poli, J. Am. Chem. Soc. 1997, 119, 2516-2523.
- (1997) J. Am. Chem. Soc. , vol.119 , pp. 2516-2523
- Keogh, D.W.¹ Poli, R.²

9
- 33748654232
- D. W. Keogh, R. Poli, J. Chem. Soc. Dalton Trans. 1997, 3325-3333.
- (1997) J. Chem. Soc. Dalton Trans. , pp. 3325-3333
- Keogh, D.W.¹ Poli, R.²

10
- 0031361832
- I. Cacelli, D. W. Keogh, R. Poli, A. Rizzo, J. Phys. Chem. A 1997, 101, 9801-9812.
- (1997) J. Phys. Chem. A , vol.101 , pp. 9801-9812
- Cacelli, I.¹ Keogh, D.W.² Poli, R.³ Rizzo, A.⁴

11
- 0000113169
- P. Legzdins, W. S. McNeil, K. M. Smith, R. Poli, Organometallics 1998, 17, 615-622.
- (1998) Organometallics , vol.17 , pp. 615-622
- Legzdins, P.¹ McNeil, W.S.² Smith, K.M.³ Poli, R.⁴

12
- 0005340532
- R. Poli, E. A. Quadrelli, New J. Chem. 1998, 22, 435-450.
- (1998) New J. Chem. , vol.22 , pp. 435-450
- Poli, R.¹ Quadrelli, E.A.²

13
- 0002771592
- K. M. Smith, R. Poli, P. Legzdins, Chem. Commun. 1998, 1903-1904.
- (1998) Chem. Commun. , pp. 1903-1904
- Smith, K.M.¹ Poli, R.² Legzdins, P.³

14
- 0344209008
- P. Legzdins, J. T. Martin, F. W. B. Einstein, R. H. Jones, Organometallics 1987, 6, 1826-1827.
- (1987) Organometallics , vol.6 , pp. 1826-1827
- Legzdins, P.¹ Martin, J.T.² Einstein, F.W.B.³ Jones, R.H.⁴

15
- 0000585750
- J. D. Debad, P. Legzdins, S. A. Lumb, R. J. Batchelor, F. W. B. Einstein, J. Am. Chem. Soc. 1995, 117, 3288-3289.
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 3288-3289
- Debad, J.D.¹ Legzdins, P.² Lumb, S.A.³ Batchelor, R.J.⁴ Einstein, F.W.B.⁵

16
- 0000356684
- P. Legzdins, S. A. Lumb, V. G. Young, Jr., Organometallics 1998, 17, 854-871.
- (1998) Organometallics , vol.17 , pp. 854-871
- Legzdins, P.¹ Lumb, S.A.² Young V.G., Jr.³

17
- 0030904660
- E. Tran, P. Legzdins, J. Am. Chem. Soc. 1997, 119, 5071-5072.
- (1997) J. Am. Chem. Soc. , vol.119 , pp. 5071-5072
- Tran, E.¹ Legzdins, P.²

18
- 0031018563
- D. J. Burkey, J. D. Debad, P. Legzdins, J. Am. Chem. Soc. 1997, 119, 1139-1140.
- (1997) J. Am. Chem. Soc. , vol.119 , pp. 1139-1140
- Burkey, D.J.¹ Debad, J.D.² Legzdins, P.³

19
- 0004133516
- Gaussian, Pittsburgh, PA
- M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzales, J. A. Pople, Gaussian 94 (Revision E.1), Gaussian, Pittsburgh, PA, 1995.
- (1995) Gaussian 94 (Revision E.1)
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Gill, P.M.W.⁴ Johnson, B.G.⁵ Robb, M.A.⁶ Cheeseman, J.R.⁷ Keith, T.A.⁸ Petersson, G.A.⁹ Montgomery, J.A.¹⁰ Raghavachari, K.¹¹ Al-Laham, M.A.¹² Zakrzewski, V.G.¹³ Ortiz, J.V.¹⁴ Foresman, J.B.¹⁵ Cioslowski, J.¹⁶ Stefanov, B.B.¹⁷ Nanayakkara, A.¹⁸ Challacombe, M.¹⁹ Peng, C.Y.²⁰ more..

20
- 0000189651
- A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652.
- (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
- Becke, A.D.¹

21
- 0003568278
- (Ed.: H. F. Schaefer, III), Plenum, New York
- T. H. Dunning, Jr., P. J. Hay, in Modern Theoretical Chemistry (Ed.: H. F. Schaefer, III), Plenum, New York, 1976, p. 1-28.
- (1976) Modern Theoretical Chemistry , pp. 1-28
- Dunning T.H., Jr.¹ Hay, P.J.²

22
- 33745770836
- P. J. Hay, W. R. Wadt, J. Chem. Phys. 1985, 82, 270-283.
- (1985) J. Chem. Phys. , vol.82 , pp. 270-283
- Hay, P.J.¹ Wadt, W.R.²

23
- 0006073669
- W. R. Wadt, P. J. Hay, J. Chem. Phys. 1985, 82, 284-298.
- (1985) J. Chem. Phys. , vol.82 , pp. 284-298
- Wadt, W.R.¹ Hay, P.J.²

24
- 27344448074
- P. J. Hay, W. R. Wadt, J. Chem. Phys. 1985, 82, 299-310.
- (1985) J. Chem. Phys. , vol.82 , pp. 299-310
- Hay, P.J.¹ Wadt, W.R.²

25
- 0345310701
- CAOS/CAMM Center Nijmegen, Toernooiveld, Nijmegen (The Netherlands)
- G. Schaftenaar, Molden V3.2, CAOS/CAMM Center Nijmegen, Toernooiveld, Nijmegen (The Netherlands), 1991.
- (1991) Molden V3.2
- Schaftenaar, G.¹

26
- 0348182864
- unpublished results
- D. J. Burkey, P. Legzdins, unpublished results.
- Burkey, D.J.¹ Legzdins, P.²

27
- 33845559268
- B. E. R. Schilling, R. Hoffmann, D. L. Lichtenberger, J. Am. Chem. Soc. 1979, 101, 585-591.
- (1979) J. Am. Chem. Soc. , vol.101 , pp. 585-591
- Schilling, B.E.R.¹ Hoffmann, R.² Lichtenberger, D.L.³

28
- 0000345823
- B. E. R. Schilling, R. Hoffmann, J. W. Faller, J. Am. Chem. Soc. 1979, 101, 592-598.
- (1979) J. Am. Chem. Soc. , vol.101 , pp. 592-598
- Schilling, B.E.R.¹ Hoffmann, R.² Faller, J.W.³

29
- 0001029942
- W. A. Kiel, G. Y. Lin, A. G. Constable, F. B. McCormick, C. E. Strouse, O. Eisenstein, J. A. Gladysz, J. Am. Chem. Soc. 1982, 104, 4865-4878.
- (1982) J. Am. Chem. Soc. , vol.104 , pp. 4865-4878
- Kiel, W.A.¹ Lin, G.Y.² Constable, A.G.³ McCormick, F.B.⁴ Strouse, C.E.⁵ Eisenstein, O.⁶ Gladysz, J.A.⁷

30
- 0029939813
- B. J. Boone, D. P. Klein, J. W. Seyler, N. Q. Méndez, A. M. Arif, J. A. Gladysz, J. Am. Chem. Soc. 1996, 118, 2411-2421.
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 2411-2421
- Boone, B.J.¹ Klein, D.P.² Seyler, J.W.³ Méndez, N.Q.⁴ Arif, A.M.⁵ Gladysz, J.A.⁶

31
- 0000901043
- J. A. Gladysz, B. J. Boone, Angew. Chem. 1997, 109, 566-602; Angew. Chem. Int. Ed. Engl. 1997, 36, 550-583.
- (1997) Angew. Chem. , vol.109 , pp. 566-602
- Gladysz, J.A.¹ Boone, B.J.²

32
- 0030893497
- J. A. Gladysz, B. J. Boone, Angew. Chem. 1997, 109, 566-602; Angew. Chem. Int. Ed. Engl. 1997, 36, 550-583.
- (1997) Angew. Chem. Int. Ed. Engl. , vol.36 , pp. 550-583

33
- 0000017810
- P. Legzdins, S. J. Rettig, L. Sánchez, B. E. Bursten, M. G. Gatter, J. Am. Chem. Soc. 1985, 107, 1411-1413.
- (1985) J. Am. Chem. Soc. , vol.107 , pp. 1411-1413
- Legzdins, P.¹ Rettig, S.J.² Sánchez, L.³ Bursten, B.E.⁴ Gatter, M.G.⁵

34
- 33845376161
- M. T. Ashby, J. H. Enemark, J. Am. Chem. Soc. 1986, 108, 730.
- (1986) J. Am. Chem. Soc. , vol.108 , pp. 730
- Ashby, M.T.¹ Enemark, J.H.²

35
- 0000130454
- A. D. Hunter, P. Legzdins, F. W. B. Einstein, A. C. Willis, B. E. Bursten, M. G. Gatter, J. Am. Chem. Soc. 1986, 108, 3843-3844.
- (1986) J. Am. Chem. Soc. , vol.108 , pp. 3843-3844
- Hunter, A.D.¹ Legzdins, P.² Einstein, F.W.B.³ Willis, A.C.⁴ Bursten, B.E.⁵ Gatter, M.G.⁶

36
- 0000609566
- B. E. Bursten, R. H. Cayton, Organometallics 1987, 6, 2004-2005.
- (1987) Organometallics , vol.6 , pp. 2004-2005
- Bursten, B.E.¹ Cayton, R.H.²

37
- 33745158560
- V. C. Gibson, J. Chem. Soc. Dalton Trans. 1994, 1607-1618.
- (1994) J. Chem. Soc. Dalton Trans. , pp. 1607-1618
- Gibson, V.C.¹

38
- 16944362154
- P. Legzdins, W. S. McNeil, S. J. Rettig, K. M. Smith, J. Am. Chem. Soc. 1997, 119, 3513-3522.
- (1997) J. Am. Chem. Soc. , vol.119 , pp. 3513-3522
- Legzdins, P.¹ McNeil, W.S.² Rettig, S.J.³ Smith, K.M.⁴

39
- 33746570510
- J. L. Templeton, Adv. Organomet. Chem. 1989, 29, 1-100.
- (1989) Adv. Organomet. Chem. , vol.29 , pp. 1-100
- Templeton, J.L.¹

40
- 33751154664
- T. J. Johnson, K. Folting, W. E. Streib, J. D. Martin, J. C. Huffman, S. A. Jackson, O. Eisenstein, K. G. Caulton, Inorg. Chem. 1995, 34, 488-499.
- (1995) Inorg. Chem. , vol.34 , pp. 488-499
- Johnson, T.J.¹ Folting, K.² Streib, W.E.³ Martin, J.D.⁴ Huffman, J.C.⁵ Jackson, S.A.⁶ Eisenstein, O.⁷ Caulton, K.G.⁸

41
- 0001633176
- T. R. Ward, O. Schafer, C. Daul, P. Hofmann, Organometallics 1997, 16, 3207-3215.
- (1997) Organometallics , vol.16 , pp. 3207-3215
- Ward, T.R.¹ Schafer, O.² Daul, C.³ Hofmann, P.⁴

42
- 0032371420
- For recent work on the calculation of the minimum energy crossing point (MECP) between potential energy surfaces, see: a) J. N. Harvey, M. Aschi, H. Schwarz, W. Koch, Theor. Chem. Acc. 1998, 99, 95-99;
- (1998) Theor. Chem. Acc. , vol.99 , pp. 95-99
- Harvey, J.N.¹ Aschi, M.² Schwarz, H.³ Koch, W.⁴

43
- 0001294195
- For a detailed examination of spin-orbit coupling in spin-inversion processes for transition metal complexes, see
- b) D. R. Yarkony, Acc. Chem. Res. 1998, 31, 511-518. For a detailed examination of spin-orbit coupling in spin-inversion processes for transition metal complexes, see:
- (1998) Acc. Chem. Res. , vol.31 , pp. 511-518
- Yarkony, D.R.¹

44
- 0030936842
- c) D. Danovich, S. Shaik, J. Am. Chem. Soc. 1997, 119, 1773-1786.
- (1997) J. Am. Chem. Soc. , vol.119 , pp. 1773-1786
- Danovich, D.¹ Shaik, S.²

45
- 85088280548
- note
- -1 lower than the singlet ground state (vide infra).

46
- 85088282382
- note
- 2)] with imposed C, symmetry and including the alkene C atoms in the mirror plane failed to converge; however, they indicated that the triplet state is still considerably higher in energy than the singlet state in this rotated conformation.

47
- 0001447908
- R. B. King, Inorg. Chem. 1968, 7, 1044-1046.
- (1968) Inorg. Chem. , vol.7 , pp. 1044-1046
- King, R.B.¹

48
- 0002640004
- S. R. Huber, T. C. Baldwin, D. E. Wigley, Organometallics 1993, 12, 91-97.
- (1993) Organometallics , vol.12 , pp. 91-97
- Huber, S.R.¹ Baldwin, T.C.² Wigley, D.E.³

49
- 0010885859
- C. P. Casey, R. S. Cariño, H. Sakaba, R. K. Hayashi, Organometallics 1996, 15, 2640-2649.
- (1996) Organometallics , vol.15 , pp. 2640-2649
- Casey, C.P.¹ Cariño, R.S.² Sakaba, H.³ Hayashi, R.K.⁴

50
- 0345310697
- B. E. Bursten, M. G. Gatter, K. I. Goldberg, Polyhedron 1990, 9, 2001-2011.
- (1990) Polyhedron , vol.9 , pp. 2001-2011
- Bursten, B.E.¹ Gatter, M.G.² Goldberg, K.I.³

51
- 0000473005
- M. Ogasawara, S. A. Macgregor, W. E. Streib, K. Folting, O. Eisenstein, K. G. Caulton, J. Am. Chem. Soc. 1995, 117, 8869-8870.
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 8869-8870
- Ogasawara, M.¹ Macgregor, S.A.² Streib, W.E.³ Folting, K.⁴ Eisenstein, O.⁵ Caulton, K.G.⁶

52
- 0029953390
- M. Ogasawara, S. A. Macgregor, W. E. Streib, K. Folting, O. Eisenstein, K. G. Caulton, J. Am. Chem. Soc. 1996, 118, 10189-10199.
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 10189-10199
- Ogasawara, M.¹ Macgregor, S.A.² Streib, W.E.³ Folting, K.⁴ Eisenstein, O.⁵ Caulton, K.G.⁶

53
- 33748622592
- S. A. Macgregor, O. Eisenstein, M. K. Whittlesey, R. N. Perutz, J. Chem. Soc. Dalton Trans. 1998, 291-300.
- (1998) J. Chem. Soc. Dalton Trans. , pp. 291-300
- Macgregor, S.A.¹ Eisenstein, O.² Whittlesey, M.K.³ Perutz, R.N.⁴

54
- 0000976092
- J. L. Templelon, P. B. Winston, B. C. Ward, J. Am. Chem. Soc. 1981, 103, 7713-7721.
- (1981) J. Am. Chem. Soc. , vol.103 , pp. 7713-7721
- Templelon, J.L.¹ Winston, P.B.² Ward, B.C.³

55
- 0032511352
- J. Huang, C. M. Haar, S. P. Nolan, W. J. Marshall, K. G. Moloy, J. Am. Chem. Soc. 1998, 120, 7806-7815.
- (1998) J. Am. Chem. Soc. , vol.120 , pp. 7806-7815
- Huang, J.¹ Haar, C.M.² Nolan, S.P.³ Marshall, W.J.⁴ Moloy, K.G.⁵

56
- 0032537952
- G. P. Rosini, F. Liu, K. Krogh-Jespersen, A. S. Goldman, C. Li, S. P. Nolan, J. Am. Chem. Soc. 1998, 120, 9256-9266.
- (1998) J. Am. Chem. Soc. , vol.120 , pp. 9256-9266
- Rosini, G.P.¹ Liu, F.² Krogh-Jespersen, K.³ Goldman, A.S.⁴ Li, C.⁵ Nolan, S.P.⁶

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