Tytuł artykułu
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Abstrakty
The title compound (DD) was investigated by IR and Raman spectroscopy, including FTIR linear dichroism (LD) measurements on samples aligned in stretched polyethylene. The observed IR and Raman wavenumbers, IR polarization directions, and relative intensities were generally well reproduced by the results of a harmonic analysis based on B3LYP/cc-pVTZ density functional the ory (DFT). The combined experimental and theoretical results led to proposal of a nearly complete assignment of the fundamental vibrational transitions of DD, involving reassignment of several transitions. The results are consistent with the assumption of molecular D2h symmetry, thereby supporting the conclusion reached earlier by Gastilovich and coworkers.
Wydawca
Czasopismo
Rocznik
Tom
Strony
921--934
Opis fizyczny
Bibliogr. 17 poz., rys.
Twórcy
autor
autor
autor
- Department of Science, Systems and Models, Roskilde University, P. O. Box 260, DK-4000 Roskilde, Denmark Tel.: +45 4674 2710, spanget@ruc.dk (J. Spanget-Larsen)
Bibliografia
- 1. Lenoir D. and Leichsenring S., Chemie in unserer Zeit, 30, 182 (1996).
- 2. Douglas H., Foundations of Chemistry, 6, 49 (2004).
- 3. Grainger J., Reddy V.V. and Patterson Jr. D.G., Appl. Spectrosc., 42, 643 (1988).
- 4. Gastilovich E.A., Klimenko V.G. and Kororkova N.V., Chem. Phys., 282, 265 (2002).
- 5. Baba M., Doi A., Tatamitani Y., Kasahara S. and Kató H., J, Chem. Phys. A, 108, 1388 (2004).
- 6. Lee J.E., Choi W., Odde S., Mhin B.J. and Balasubramanian K., Chem. Phys. Lett., 410, 142 (2005).
- 7. Ljubič I. and Sabljič A., J. Chem. Phys. A, 109, 8209 (2005).
- 8. Radziszewski J.G. and Michl J., J. Am. Chem. Soc., 108, 3289 (1986).
- 9. Michl J. and Thulstrup E.W., Spectroscopy with Polarized Light; VCH Publishers, New York, (1986); paperback edn. (1995).
- lO. Madsen R, Terpager L, Olskaer K. and Spanget-Larsen J., Chem. Phys., 165, 351 (1992).
- ll. Becke A.D., J. Chem. Phys., 97, 9173 (1992); 98, 5648 (1993).
- 12. Lee C., Yang W. and Parr R.G., Phys. Rev. B, 37, 785 (1988).
- 13. Wilson A., van Mourik T. and Dunning Jr. T.H., J. Mol. Struct. (Theochem), 388, 339 (1996).
- 14. Frisch M. J. et al., Gaussian 98, Revision A. 11, Gaussian Inc., Pittsburgh, PA, (2001); Frisch M. J. et al,Gaussian 03, Revision B.04, Gaussian Inc., Pittsburgh, PA, (2003).
- 15. Autrey D., Yang J. and Laane J., J. Mol Struct., 661-662, 23 (2003).
- 16. Spanget-Larsen J., Liang D., Chen E. and Thulstrup E.W., Asian Chem. Lett., 4, 121 (2000).
- 17. Scott A.P. and Radom L., J. Phys. Chem., 100, 16502 (1996).
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-article-BUJ6-0024-0103