Electronic structures of organometallic complexes of f elements LXXVII: Complementary information of polarized Raman spectra of oriented single crystals and model calculations on the basis of density functional theory for assigning the vibrational spectra of decamethylferrocene

Journal of Organometallic Chemistry

Volumn 698, Issue , 2012, Pages 42-48

  Amberger, Hanns Dieter ^a   Prosenc, Marc Heinrich ^a   Reddmann, Hauke ^a  

^a UNIVERSITY OF HAMBURG   (Germany)

Author keywords

DFT calculations; FIR MIR spectra; Iron; Polarized Raman spectra of oriented single crystals; Sandwich complexes; Substituted cyclopentadienyl ligand

Indexed keywords

CENTRAL ATOM; CH VIBRATIONS; CYCLOPENTADIENYL LIGANDS; DECAMETHYLFERROCENE; DFT CALCULATION; DIRECT TRANSFER; GRAPHICAL REPRESENTATIONS; IN-PHASE; IRREDUCIBLE REPRESENTATIONS; LOW FREQUENCY; MIDINFRARED; MODEL CALCULATIONS; NORMAL MODES; ORGANOMETALLIC COMPLEX; OUT OF PHASE; POLARIZED RAMAN SPECTRA; RAMAN LINES; SANDWICH COMPLEXES; SELECTION RULES; UNIT CELLS; WAVE NUMBERS;

CRYSTAL SYMMETRY; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; IRON; LIGANDS; ORGANOMETALLICS; RAMAN SCATTERING; SUPERALLOYS;

SINGLE CRYSTALS;

EID: 83555162469     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jorganchem.2011.10.023     Document Type: Article

References (29)

1. M.H. Prosenc, H. Reddmann, H.-D. Amberger, Spectrochim. Acta, in press.
2. E.R. Lippincott, and R.D. Nelson J. Chem. Phys. 21 1953 1307
3. E.R. Lippincott, and R.D. Nelson Spectrochim. Acta 10 1958 307
4. H.P. Fritz, Habilitation thesis.
5. H.P. Fritz Adv. Organomet. Chem. 1 1964 239
6. D. Hartley, and M.J. Ware J. Chem. Soc. A 1969 138
7. D.M. Adams, and W.S. Fernando J. Chem. Soc. Dalton Trans. 1972 2507 (and references therein)
8. J.S. Bodenheimer, and W. Low Spectrochim. Acta Part A 29 1973 1733 (and references therein)
9. B.V. Lokshin, V.T. Aleksanyan, and E.B. Rusach J. Organomet. Chem. 86 1975 253 (and references therein)
10. V.T. Aleksanyan J.R. Durig, Vibrational Spectra and Structure vol. 11 1982 Elsevier Amsterdam 107 (and references therein)
11. E. Diana, R.J. Rossetti, P.L. Stanghellini, and S.F.A. Kettle Inorg. Chem. 36 1997 382
12. A. Bérces, T. Ziegler, and L. Fan J. Phys. Chem. 98 1994 1584
13. E. Kemner, L.M. de Schepper, G.J. Kearly, and V.A. Jayasooriya J. Chem. Phys. 113 2000 10926
14. J.P. Margl, K. Schwarz, and P.E. Blöchl J. Chem. Phys. 100 1994 8194
15. H.-D. Amberger, and H. Reddmann J. Organomet. Chem. 695 2010 2455
16. I.E. Zanin, and M.Y. Antipin Crystallogr. Rep. 48 2003 249
17. D.P. Freyberg, J.L. Robbins, K.N. Raymond, and J.C. Smart J. Am. Chem. Soc. 101 1979 892
18. D.M. Duggan, and I.N. Hendrickson Inorg. Chem. 14 1975 955
19. L. Philipps, A.R. Lacey, and M.K. Cooper J. Chem. Dalton Trans. 1988 1383
20. P.L. Stanghellini, E. Diana, E. Boccaleri, and R.J. Rossetti J. Organomet. Chem. 593-594 2000 36
21. M.J. Frisch Gaussian 03, Revision E.01 2004 Gaussian, Inc. Wallingford CT
22. A.D. Becke Phys. Rev. A 38 1988 3098
23. J.P. Perdew Phys. Rev. B. 33 1986 8822
24. F. Weigend, and R. Ahlrichs Phys. Chem. Chem. Phys. 7 2005 3297
25. A. Allmenningen, A. Haaland, S. Samdal, J. Brunvoll, J.L. Robbins, and I.C. Smart J. Organomet. Chem. 173 1979 293
26. R.T. Bailey, and E.R. Lippincott Spectrochim. Acta 21 1965 389
27. É Bencze, B.V. Lokshin, J. Mink, W. Herrmann, and J.F.E. Kühn J. Organomet. Chem. 627 2001 55
28. I.A. Garbuzova, A.B. Kudinov, M.I. Rubinskaja, and B.V. Lokshin Metalloorg. Chim. 2 1989 922
29. H. Reddmann, M.H. Prosenc, H.-D. Amberger, in preparation.