화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.101, No.48, 9042-9049, 1997
Vibrational overtone spectroscopy of cycloheptatriene
The spectrum of the first through fifth vibrational overtone absorptions of cycloheptatriene is reported. The spectrum for the first and second overtones was recorded using a liquid sample, while the third, fourth, and fifth overtones were recorded for gaseous samples. A method is developed using the correlation between ab initio CH bond lengths and the local mode transition energy to predict the experimental spectra for the third, fourth, and fifth vibrational overtone spectra. These predictions were used to assign the absorption peaks for the ''boat'' conformer of cycloheptatriene in the gaseous spectrum. Progressions belonging to the olefinic and methylenic CH bond stretches are identified for both the gaseous and liquid data.