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-n
Energy decomposition analysis of borane monoammoniate: origin of the rotational barrier to nonrigid rotation
✍ Scribed by K. Akahane; S. Nakagawa; H. Umeyama
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 271 KB
- Volume
- 126
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The energy decomposition analysis of Morokuma and Kitaura-Morokuma is used to clucidatc the origin of the rotational barrier. The barrier of ethane, defined as the difference between the methyl radical-methyl radical interaction energy in a staggered and an eclipsed conformation, is found to be domi
## Abstract ^13^C NMR was used to study the __cis‐trans__ isomerization of 1‐[(2__S__)‐3‐mercapto‐2‐methyl‐1‐oxopropyl]‐L‐proline (captopril) in D~2~O solution over the temperature range 50–100°C. Measurements of the rate of __cis‐trans__ interconversion were made by line‐shape analysis and saturat
An ab initio computational study was carried out on the ground-and transition-state structures for the rotational isomerization of the allyl and the 1-cyano, 1-hydroxy-and 1-cyano-1-hydroxyallyl radical systems in an attempt to gain an understanding of the factors affecting the relative energy barri
## CNDO calculations are performed for the homogeneous series of (CI13)2XH,I compounds (X = C, Si, N, P. 0, S) in order to dererminc the molecular equilibrium configuration. In agreement with available experimental data, for aI1 investigated molecules, the theoretical energy minimum is found for