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STUDY OF CH-STRETCHING MODES IN A CHIRAL HCCH FRAGMENT WITH LARGE AMPLITUDE TORSIONAL MOTIONS

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/19520

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 Title: STUDY OF CH-STRETCHING MODES IN A CHIRAL HCCH FRAGMENT WITH LARGE AMPLITUDE TORSIONAL MOTIONS Creators: Abbate, S.; Longhi, G.; Santina, C. Issue Date: 1999 Abstract: Vibrational Circular Dichroism (VCD) spectra in the CH-stretching overtone region (up to $\Delta v=6$) have been observed for cyclic molecules with relatively low barrier torsional twisting or puckering modes (a). This has motivated us to perform classical trajectory calculations on a three-degrees of freedom model of the HCCH fragment, where the optical activity of the molecules is thought to come from. The three degrees of freedom are the two CH-stretchings and the torsional mode around the CC bond. Two cases are considered differing mainly on the barrier height V to the hindered rotation: $V = 200 cm^{-1}$ representing (3R)-Methylcyclopentanone-type HCCH fragments, $V = 2000 cm^{-1}$ representing Limonene-type HCCH fragments. Poincar\'{e} surfaces of sections and Fourier cross spectra (b) have been generated in order to interprete the observed VCD spectra. URI: http://hdl.handle.net/1811/19520 Other Identifiers: 1999-TI-13