THE BARRIER TO INTERCONVERSION OF CYCLOHEXENE Academic Article

abstract

• The interconversion process between twisted conformations of cyclohexene via a bent intermediate form is reexamined utilizing previously published far-infrared data along with molecular mechanics (MM3) calculations. This process is treated as a periodic one-dimensional hindered pseudorotation, and it is demonstrated that the anharmonicity in the vibrational data is compatible with a barrier to interconversion in the 8.4-12.1-kcal/mol range. This range is higher than the MM3 value of 7.22 kcal/mol or published values from ab initio calculations. 1994, American Chemical Society. All rights reserved.

authors

• Laane, Jaan

published proceedings

• JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

author list (cited authors)

• LAANE, J., & CHOO, J.

citation count

• 26

complete list of authors

• LAANE, J||CHOO, J

publication date

• May 1994

publisher

• American Chemical Society (ACS)  Publisher

published in

• Journal of the American Chemical Society  Journal

Digital Object Identifier (DOI)

• 10.1021/ja00088a026

start page

• 3889

end page

• 3891

volume

• 116

issue

• 9

URL

• http://dx.doi.org/10.1021/ja00088a026