Spectroscopic determination of the ring-twisting potential energy function of 1,3-cyclohexadiene and comparison with ab initio calculations Academic Article

abstract

• The high-temperature vapor-phase Raman spectrum of 1,3-cyclohexadiene shows nine transitions resulting from the v 19 (A 2) twisting mode (labeled according to C 2v, symmetry). Ab initio calculations predict barriers in the 1197-1593 cm -1 range. Far-infrared absorption bands confirm five of these transitions. A one-dimensional potential energy function with a barrier of 1132 cm -1 does an excellent job of fitting the data. Other Raman and infrared combination bands also verify the assignments and provide information on the vibrational coupling. The twisting angles were determined to be 9.1 and 30.1. Vibrational frequencies calculated by ab initio methods generally give good agreement with all of the experimental values.

authors

• Laane, Jaan

published proceedings

• JOURNAL OF PHYSICAL CHEMISTRY A

author list (cited authors)

• Autrey, D., Choo, J., & Laane, J.

citation count

• 41

complete list of authors

• Autrey, D||Choo, J||Laane, J

publication date

• November 2001

publisher

• American Chemical Society (ACS)  Publisher

published in

• The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory  Journal

keywords

• 34 Chemical Sciences
• 3406 Physical Chemistry
• 3407 Theoretical And Computational Chemistry
• 51 Physical Sciences
• 5102 Atomic, Molecular And Optical Physics

Digital Object Identifier (DOI)

• 10.1021/jp012170j

start page

• 10230

end page

• 10236

volume

• 105

issue

• 45

URL

• http://dx.doi.org/10.1021/jp012170j

user-defined tag

• 7 Affordable and Clean Energy