Haptotropic shifts in mononuclear complexes of substituted pentalenes: A DFT investigation of the [CpFe(C8H4R2)] q (R = H, Me, NH2, CF3, CN ; = -1, 0, +1) series

Inorganica Chimica Acta

Volumn 370, Issue 1, 2011, Pages 499-504

  Deramchi, Karima ^a,b,c   Maouche, Boubekeur ^a   Kahlal, Samia ^c,d   Saillard, Jean Yves ^c,d  

^a UNIVERSITY OF SCIENCES AND TECHNOLOGY HOUARI BOUMEDIENE   (Algeria)

^b ECOLE NATIONALE POLYTECHNIQUE   (Algeria)

^c CNRS   (France)

^d UNIVERSITÉ EUROPÉENNE DE BRETAGNE   (France)

Author keywords

DFT; Haptotropic migrations; Pentalene complexes

Indexed keywords

ACTIVATION BARRIERS; HAPTOTROPIC MIGRATIONS; HAPTOTROPIC SHIFTS; MOLECULAR SWITCHING; MONONUCLEAR COMPLEXES; ONE-STEP PROCESS; PENTALENES; TWO-STEP PROCESS;

IRON;

EID: 79954577268     PISSN: 00201693     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ica.2011.02.059     Document Type: Article

References (28)

1. N. Trong Anh, M. Elian, and R. Hoffmann J. Am. Chem. Soc. 100 1978 110
2. N.A. Ustynyuk Metalloorganicheskaya Khimiya 2 1989 43
3. Y.F. Oprunenko Russ. Chem. Rev. 69 2000 683
4. M.J. Calhorda, and L.F. Veiros Comments Inorg. Chem. 22 2001 375
5. M.J. McGlinchey Can. J. Chem. 79 2001 1295
6. V.I. Minkin, I.E. Mikhailov, G.A. Dushenko, and A. Zschunke Russ. Chem. Rev. 72 2003 867
7. K.H. Dötz, and H.C. Jahr Chem. Records 4 2004 61
8. K.H. Dötz, B. Wenzel, and H.C. Jahr Topics Current Chem. 248 2005 63
9. I.D. Gridnev Coord. Chem. Rev. 252 2008 1798
10. See for example and references therein: T.A. Albright, P.I. Dosa, T.N. Grossmann, V.N. Khrustalev, O.A. Oloba, R. Padilla, R. Paubelle, A. Stanger, T.V. Timofeeva, and K.P.C. Volhardt Angew. Chem. 48 2008 9853
11. E. Kirillov, S. Kahlal, T. Roisnel, T. Georgelin, J.-Y. Saillard, and J.-F. Carpentier Organometallics 27 2008 387
12. Y.F. Oprunenko, and I.P. Gloriozov J. Organomet. Chem. 694 2009 1195
13. S. Brydges, N. Reginato, L.P. Cuffe, C.M. Seward, and M.J. McGlinchey C. R. Chimie 8 2005 1497
14. T.A. Albright, P. Hofmann, R. Hoffmann, P. Lillya, and P.A. Dobosh J. Am. Chem. Soc. 105 1983 3396
15. S. Bendjaballah, S. Kahlal, K. Costuas, E. Bévillon, and J.-Y. Saillard Chem. Eur. J. 12 2006 2048
16. J. Lukasser, H. Angleitner, H. Schottenberger, H. Kopacka, M. Schweiger, B. Bildstein, K.-H. Ongania, and K. Wurst Organometallics 14 1995 5566
17. K. Nikiyin, H. Müller-Bunz, Y. Ortin, and M.J. McGlinchey Chem. Eur. J. 15 2009 1836
18. J.A. Shaw-Taberlet, S. Sinbandhit, T. Roisnel, J.-R. Hamon, and C. Lapinte Organometallics 25 2006 5311
19. 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, V. Bakken, 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 E.01, Gaussian, Inc., Wallingford, CT, 2004, < http://www.gaussian.com >.
20. J.P. Perdew Phys. Rev. B33 1986 8822
21. T.H. Dunning Jr., and P.J. Hay H.F. Schaeffer, Methods of Electronic Structure Theory 1977 Plenum Press New York
22. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 270
23. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 284
24. P.J. Hay, and W.R. Wadt J. Chem. Phys. 82 1985 299
25. K. Fukui Acc. Chem. Res. 14 1981 363
26. C. Peng, and H.B. Schlegel Isr. J. Chem. 33 1993 449
27. C. Peng, P.Y. Ayala, H.B. Schlegel, and M.J. Frisch J. Comp. Chem. 17 1996 49
28. P. Flükiger, H.P. Lüthi, S. Portmann, J. Weber, Molekel 4.3, Swiss Center for Scientific Computing, Manno (Switzerland), 2000-2002, < http://www.cscs.ch/molekel >.