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Conformational conversion of the boat and chair structures of bicyclo[3.2.0]hept‐6‐ene
Author(s) -
Qin Changyong,
Davis Steven R.
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10737
Subject(s) - ene reaction , chemistry , ab initio , basis set , conformational isomerism , bicyclic molecule , computational chemistry , quantum chemical , thermodynamics , molecule , stereochemistry , physics , density functional theory , organic chemistry
The conversion between the chair and boat forms of bicyclo[3.2.0]hept‐6‐ene have been studied using ab initio calculations at the Hartree–Fock and MP2 levels using the 6‐31G( d,p ) basis set with relative energies determined at the CCSD(T)/MP2 level. The transition state has been located and the activation barrier calculated to be 6.6 kcal/mol; and, the relative energies for the two conformers are close, with the boat form being 4 kcal/mol more stable. Transition‐state theory was used to evaluate the equilibrium thermodynamics. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004