High Resolution Infrared Spectroscopy of Radialene
EMSL Project ID
45696
Abstract
The structures and physical properties of small organic strained-ring systems are of interest to both experimental and theoretical chemists. The objective of the proposed research is to apply high resolution infrared and Raman/CARS spectroscopic methods to the determination of accurate structural and rovibrational parameters of gaseous [3]radialene and [4]radialene and to compare these with values obtained from high-level quantum calculations. Work done in prior collaborations at PNNL on cyclopropane, propellane, bicyclopentane and spiropentane has shown that detailed modeling of the rich rovibronic features of the spectra of such small symmetric-top molecules can give much more reliable and accurate molecular parameters than have been available in the past. These results, and those anticipated in this study, are particularly useful as bench mark data for ab initio calculations that can improve our understanding of chemical bonding. In the case of radialenes, the bond angles about the ring carbon atoms deviate significantly from the normal sp2 values of 120 degrees and the accuracy of quantum predictions of the structures and of the vibrations involving the ring atom motion will be examined. Key elements in this work will be the FTIR facilities at PNNL and the coherent Raman spectrometer at OSU since each gives the resolution (0.002 cm-1) needed to resolve individual rovibronic transitions. The analysis of the often complex rotation-vibration bands will benefit from the expertise of the collaborators in high-resolution infrared and Raman spectroscopy. All of the work will involve the participation of students, who will be trained in an advanced area of physical chemistry in preparation for graduate studies or employment in academia, industry, or government laboratories.
Project Details
Project type
Exploratory Research
Start Date
2011-10-19
End Date
2012-10-21
Status
Closed
Released Data Link
Team
Principal Investigator