Quantum-chemical studies of the spin transition complex [Fe(DAPP)(abpt)](ClO4)2

Chemical Physics Letters

Volumn 397, Issue 4-6, 2004, Pages 475-478

  Zein, Samir ^a   Matouzenko, Galina S ^a   Borshch, Serguei A ^a  

^a UNIVERSITÉ DE LYON   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CATION; IRON COMPLEX; PERCHLORATE; PYRIDINE DERIVATIVE; TRIAZOLE DERIVATIVE;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; COMPLEX FORMATION; CONTROLLED STUDY; GEOMETRY; PROCESS OPTIMIZATION; QUANTUM CHEMISTRY; ROOM TEMPERATURE; STRUCTURE ANALYSIS; X RAY;

EID: 7444239018     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2004.08.143     Document Type: Article

References (34)

1. O. Kahn Molecular Magnetism 1993 VCH Publishers New York
2. P. Gütlich A. Hauser H. Spiering Angew. Chem., Int. Ed. Engl. 33 1994 2024
3. P. Gütlich Y. Garcia H.A. Goodwin Chem. Soc. Rev. 29 2000 419
4. J.A. Real J.P. Sauvage Transition Metals in Supramolecular Chemistry 1999 Wiley New York
5. P. Gütlich Y. Garcia H. Spiering J.S. Miller M. Drillon Magnetism: Molecules to Materials IV 2003 Wiley-VCH Weinheim 271
6. G.S. Matouzenko A. Bousseksou S.A. Borshch M. Perrin S. Zein L. Salmon G. Molnar S. Lecocq Inorg. Chem. 43 2004 227
7. E. Weihl Acta Crystallogr. B 49 1993 289
8. V.A. Money J. Elhaïk I. Radosavljevic Evans M.A. Halcrow J.A.K. Howard J. Chem. Soc., Dalton Trans. 2004 65
9. M. Mikami M. Konno Y. Saito Acta Crystallogr. B 36 1980 275
10. L. Weihl G. Kiel C.P. Köhler H. Spiering P. Gütlich Inorg. Chem. 25 1986 1565
11. C.P. Slichter H.G. Drickamer J. Chem. Phys. 56 1972 2142
12. N. Sasaki T. Kambara J. Phys. Soc. Jpn. 49 1987 1806
13. M. Sorai S. Seki J. Phys. Soc. Jpn. 33 1972 575
14. A. Bousseksou H. Constant-Machado F. Varret J. Phys. 1 (Fr.) 5 1995 747
15. H. Bolvin J. Phys. Chem. A 102 1998 7525
16. H. Paulsen H. Winkler A.X. Trautwein H. Grünsteudel V. Rusanov H. Toftlund Phys. Rev. B 59 1999 975
17. G. Chen G. Espinoza-Perez A. Zentella-Dehesa I. Silaghi-Dumitrescu F. Lara-Ochoa Inorg. Chem. 39 2000 3440
18. H. Paulsen L. Duelund H. Winkler H. Toftlund A.X. Trautwein Inorg. Chem. 40 2001 2201
19. A.M. Schmiedecamp M.D. Ryan R.J. Deeth Inorg. Chem. 41 2002 5733
20. G. Brehm M. Reiher S. Schneider J. Phys. Chem. A 106 2002 12024
21. M. Reiher Inorg. Chem. 41 2002 6928
22. M.J. Frisch et al. Gaussian 98, Revision A.7 1998 Gaussian, Inc. Pittsburgh, PA
23. T.H. Dunning Jr. P.J. Hay H.F. Schaefer Modern Theoretical Chemistry vol. 3 1976 Plenum New York 1
24. P.J. Hay W.R. Wadt J. Chem. Phys. 82 1985 270
25. J.P. Perdew K. Burke Y. Wang Phys. Rev. B 54 1996 16533
26. C. Lee W. Yang R.G. Parr Phys. Rev. B 37 1988 785
27. A.D. Becke J. Chem. Phys. 98 1993 5648
28. C. Fonseca Guerra J.G. Snijders G. te Velde E.J. Baerends Theor. Chem. Acc. 99 1998 391
29. ADF2000.02; SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands. Available from http://www.scm.com
30. S.H. Vosko L. Wilk M. Nusair J. Comp. Phys. 99 1992 84
31. A.D. Becke J. Chem. Phys. 84 1986 4524
32. A.D. Becke Phys. Rev. A 38 1988 3098
33. J.P. Perdew Phys. Rev. B 33 1986 8822
34. D. Cremer J.A. Pople J. Am. Chem. Soc. 97 1975 1354