Abstract
The FT-IR absorption and FT-IR VCD spectra in the region 1600−800 cm−1 are reported for 2-vinyl-exo-borneol and compared to those of camphor. Optimized geometries, harmonic force fields, and absorption spectra were calculated by ab initio means at the 6−31G*(03) level of RHF/SCF for both molecules. The VCD spectrum of camphor was generated via the vibronic coupling theory (VCT) with atomic axial tensors determined at the 6-31G level. Predicted and experimental absorption and VCD intensities show very good agreement.
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References
F. J. Devlin, P. J. Stephens, J. Am. Chem. Soc. 1994, 116, 5003.
P. J. Stephens, F. J. Devlin, C. S. Ashvar, C. F. Chabalowski, M. J. Frisch, Faraday Discussions 1995, 99, 103.
J. A. Nieman, B. A. Keay, M. Kubicki, D. Yang, A. Rauk, D. Tsankov, H. Wieser, J. Org. Chem. 1995, 60, 1918.
D. Yang, A. Rauk, J. Chem. Phys. 1992, 97, 6517.
V. Dimitrov, S. Bratovanov, S. Simova, K. Kostova, Tetrahedron Lett. 1994, 35, 6713.
D. Tsankov, T. Eggimann, H. Wieser, Appl. Spectrosc. 1995, 49, 132.
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© 1997 Springer-Verlag Wien
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Tsankov, D., Dimitrov, V., Wieser, H. (1997). FT-Vibrational Circular Dichroism (VCD) Spectra and ab initio 6-31G*(0.3) Intensities for Camphor and 2-Vinyl-exo-borneol. In: Mink, J., Keresztury, G., Kellner, R. (eds) Progress in Fourier Transform Spectroscopy. Mikrochimica Acta Supplement, vol 14. Springer, Vienna. https://doi.org/10.1007/978-3-7091-6840-0_132
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DOI: https://doi.org/10.1007/978-3-7091-6840-0_132
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