Semi-empirical natural orbital analysis of the bonding and rotational energy barrier in cyclopropylmethyl cation
✍ Scribed by E. Yurtsever; J. Moreshead; D. Shillady
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 365 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
The Boys-Reeves Cl algorithm has been applied in a CNDO/?. framework to study the bonding in the cyclopropylmethyi cation. 1n:erpretive use is made of the fact that the CI algorithm is identical to a v;llence bond calculation except for the restriction to orthonormal one-electron orbit&.
A pseudo-natural orbital scheme has been used to analyze the CI wavefunction in terms oi"orthonorma1
resonance" diagrams which prove to be a very succinct representation of the bonding. An energ barrier of 30.7 kcal/mole has been obtained For the rotation of the methylenc group with rcsFct to the threc-mmnbcrcd ring in general ageement with experimental estimates and the bonding analysis shows dclocalization of the cim;_ge throughout the molecular ion.