S0 ring-puckering potential energy function for coumaran. Academic Article

abstract

• With the aid of a reported inversion splitting value, the far-infrared spectrum resulting from the ring-puckering vibration of coumaran has been reassigned and the one-dimensional potential energy function has been determined. The barrier to planarity is 155 +/- 4 cm(-1) and the dihedral angle is 25 degrees . These results agree well with the millimeter wave spectra values of 152 cm(-1) and 23 degrees , which utilized different data and a different type of potential function for the calculations. The MP2/cc-pvtz ab initio values of 238 cm(-1) and 26.5 degrees agree more poorly. If the benzene ring is assumed to remain rigid, the calculated barrier drops to 204 cm(-1). The puckering potential functions for the ring-flapping and ring-twisting vibrationally excited states were also determined and the barriers were found to be 149 and 156 cm(-1), respectively.

authors

• Laane, Jaan

published proceedings

• J Phys Chem A

author list (cited authors)

• Yang, J., Okuyama, K., Morris, K., Arp, Z., & Laane, J.

citation count

• 10

complete list of authors

• Yang, Juan||Okuyama, Katsuhiko||Morris, Kevin||Arp, Zane||Laane, Jaan

publication date

• September 2005

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

• 0299 Other Physical Sciences

PubMed Central ID

• 16834217

Digital Object Identifier (DOI)

• 10.1021/jp053179e

start page

• 8290

end page

• 8292

volume

• 109

issue

• 37

URL

• http://dx.doi.org/10.1021/jp053179e