Investigation of the low-spin to high-spin transition in a novel [Fe(pmea)(NCS)2] complex by IR and Raman spectroscopy and DFT calculations

Journal of Raman Spectroscopy

Volumn 37, Issue 1-3, 2006, Pages 108-122

  Brehm, Georg ^a   Reiher, Markus ^b   Le Guennic, Boris ^b   Leibold, Michael ^a   Schindler, Siegfried ^c   Heinemann, Frank W ^a   Schneider, Siegfried ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^b FRIEDRICH SCHILLER UNIVERSITY JENA   (Germany)

^c JUSTUS LIEBIG UNIVERSITY   (Germany)

Author keywords

DFT; Entropy; Spin crossover; Vibrational spectroscopy

Indexed keywords

MOLECULAR STRUCTURE; MOLECULES; SPIN DYNAMICS; TEMPERATURE DISTRIBUTION;

DFT; DFT CALCULATION; ENTROPY CHANGES; HIGH SPINS; IR AND RAMAN SPECTROSCOPY; PYRIDYL; SPIN CROSSOVERS; SPIN STATE; SPIN TRANSITION; SPIN-CROSSOVER COMPLEXES;

ENTROPY;

EID: 32044436123     PISSN: 03770486     EISSN: 10974555     Source Type: Journal    
DOI: 10.1002/jrs.1437     Document Type: Conference Paper

References (39)

1. Cambi L, Cagnasso A. Atti Accad. Naz. Lincei 1931; 13: 809.
2. Cambi L, Szego L. Ber. Dtsch. Chem. Ges. 1931; 64: 259.
3. Gütlich P, Hauser A, Spiering H. Angew. Chem. 1994; 106: 2109.
4. Gütlich P, Goodwin HA. Topics in Current Chemistry, vol. 235. Springer: Berlin, 2004; 268.
5. Bousseksou A, Molnar G, Matouzenko GS. Eur. J. Inorg. Chem. 2004; 22: 4353.
6. Spiering H, Boukheddaden K, Linares J, Varret F. Phys. Rev. B: Condens. Matter Mater. Phys. 2004; 70: 184 106/1.
7. Achim C. J. Am. Chem. Soc. 2005; 127: 1061.
8. Sorai M, Seki S. J. Phys. Chem. Solids 1974; 35: 355.
9. Sorai M. Topics in Current Chemistry, vol. 235. Springer: Berlin, 2004; 253.
10. Tuchagues J-P, Bousseksou A, Molnar G, McGarvey JJ, Varret F. Topics in Current Chemistry, vol. 235. Springer: Berlin, 2004; 85.
11. Linert W, Grunert MC, Koudriavtsev AB. Topics in Current Chemistry, vol. 235. Springer: Berlin, 2004; 105.
12. Bousseksou A, McGarvey JJ, Varret F, Real JA, Tuchagues J-P, Dennis C, Boillot ML. Chem. Phys. Lett. 2000; 318: 409.
13. Brehm G, Reiher M, Schneider S. J. Phys. Chem. A 2002; 106: 12024.
14. Reiher M, Brehm G, Schneider S. J. Phys. Chem. A 2004; 108: 734.
15. Leibold M. Synthese und Charakterisierung von kupfer-, Eisen - und Zinkkomplexen mít tripodalen Liganden, Master Thesis, Universität Erlangen-Nürnberg, 2000.
16. Leibold M, Heinemann F, Hampel F, Renz F, Toftlund H, Brehm G, Schneider S, Reiher M, Schindler S Manuscript in preparation for submission to JACS.
17. Matouzenko GS, Bousseksou A, Lecocq S, van Koningsbruggen PJ, Perrin M, Kahn O, Collet A. Inorg. Chem. 1997; 36: 2975.
18. Højland F, Toftlund H, Yde-Anderen S. Acta Chem. Scand. 1983; A37: 251.
19. Ahlrichs R, Bär M, Häser M, Horn C, Kölmel C. Chem. Phys. Lett. 1989; 162: 165.
20. Becke AD. Phys. Rev., A 1988; 38: 3098.
21. Perdew JP. Phys. Rev., B 1986; 33: 8822.
22. Eichkorn K, Treutler O, Öhm H, Häser M, Ahlrichs R. Chem. Phys. Lett. 1995; 240: 283.
23. Eichkorn K, Weigend F, Treutler O, Ahlrichs R. Theor. Chem. Acc. 1997; 97: 119.
24. Schäfer A, Huber C, Ahlrichs RJ. J. Chem. Phys. 1994; 100: 5829.
25. Neugebauer J, Reiher M, Kind C, Hess BA. J. Comput. Chem. 2002; 23: 895.
26. Reiher M, Neugebauer J, Hess BA. Z. Phys. Chem. 2003; 217: 91.
27. Neugebauer J, Hess BA. J. Chem. Phys. 2003; 118: 7215.
28. Reiher M, Salomon O, Hess BA. Theor. Chem. Acc. 2001; 107: 48.
29. Reiher M. Inorg. Chem. 2002; 41: 6928.
30. Schaftenaar G, Noordik JH. Molden: a pre- and post-processing program for molecular and electronic Structures. J. comput. Aided Mol. Design. 14: 2000; 123; www.cmbi.ru.nl/molden/molden.html.
31. Burnett MN, Johnson CK. ORTEP III, www.ornl.gov/sci/ortep/ortep.html[Jan 31, 2000].
32. Wilson EB, Decius JC, Cross PC Molecular Vibration. McGraw-Hill: New York, 1955.
33. Varsanyi G. Vibrational Spectra of Benzene Derivatives. Academic Press: New York, London, 1969.
34. Takemoto JH, Hutchinson B. Inorg. Chem. 1973; 12: 705.
35. Wu D-Y, Ren B, Jiang Y-X, Xu X, Tian Z-Q. J. Phys. Chem. A 2000; 106: 9042.
36. Osaki T, Yoshikawa T, Satoh Y, Shimada R. J. Raman Spectrosc. 2005; 36: 199.
37. Paulsen H, Winkler H, Trautwein AX, Grünsteudel H, Rusanov V, Toftlund H. Phys. Rev., B 1999; 59: 975.
38. Paulsen H, Benda R, Herta C, Schünemann V, Chumakov AI, Duelund L, Winkler H, Toftlund H, Trautwein AX. Phys. Rev. Lett. 2001; 86: 1351.
39. Scott AP, Radom L. J. Phys. Chem. 1996; 100: 16502.