Vibrational and VCD spectra of poly(menthyl vinyl ether)

Details Vibrational and VCD spectra of poly(menthyl vinyl ether) Vibrational and VCD spectra of poly(menthyl vinyl ether)

Jun 1998

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1998aipc..430..516m&link_type=abstract

The eleventh international conference on fourier transform spectroscopy. AIP Conference Proceedings, Volume 430, pp. 516-519 (1

Computer Science

Organic Compounds, Polymers

Scientific paper

The detailed assignments are reported for the vibrational and VCD spectra of (1S,2R,5S)-(+)-menthol. Energy minimized geometries, harmonic force fields, and atomic polar tensors were calculated at the Becke3LYP/6-31G** level, and atomic axial tensors with the vibronic coupling theory at the HF/6-31G level. The spectra consist of contributions mainly from two isomers (70%) distinguished only by conformation of the OH group. An attempt was made to simulate the absorption and VCD spectra of poly(methyl vinyl ether) using a component approach and invoking the excitation scheme with promising though not conclusive results at this stage.

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