Quantum-mechanical and molecular mechanics conformational analysis of 1,5-cyclooctadiene
Article first published online: 7 DEC 1998
Copyright © 1997 John Wiley & Sons, Inc.
Journal of Computational Chemistry
Volume 18, Issue 2, pages 254–259, 30 January 1997
How to Cite
Rocha, W. R. and De Almeida, W. B. (1997), Quantum-mechanical and molecular mechanics conformational analysis of 1,5-cyclooctadiene. J. Comput. Chem., 18: 254–259. doi: 10.1002/(SICI)1096-987X(19970130)18:2<254::AID-JCC9>3.0.CO;2-U
- Issue published online: 7 DEC 1998
- Article first published online: 7 DEC 1998
- Manuscript Accepted: 3 MAY 1996
- Manuscript Received: 21 NOV 1995
The 1,5-cyclooctadiene (COD) molecule can easily form complexes with transition metals with the molecular structure of various of these complexes being proposed with the aid of X-ray diffraction methods. The fact that the complexes exhibit weak metal-COD bonds makes it very important in inorganic synthesis and catalysis. In this work the potential energy surface (PES) for the COD molecule was comprehensively investigated: first with molecular mechanics (using the MM3 force field); and, in a second stage, at the ab initio Hartree-Fock level of theory employing the 3-21G*, 6-31G, and 6-31G* basis sets and also including electron correlation effects at the Moller-Plesset second-order perturbation theory level. This work revealed that there are three distinct conformers of the COD molecule with the predicted lowest energy conformation being in agreement with the proposed structure based on experimental electron diffraction data. © 1997 by John Wiley & Sons, Inc.