| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394710 | Computational and Theoretical Chemistry | 2012 | 8 Pages |
Abstract
⺠The multistep mechanism of the pentacyclo-undecane (PCU) cage lactam was investigated with DFT. ⺠B3LYP/6-31 + G(d) calculations in gas phase and with the SCRF solvent model is reported. ⺠Kinetic and thermodynamic properties of all species involved was investigated. ⺠The final product obtained is both thermodynamically and kinetically preferred. ⺠The observed rate determining step compared favourably to the experimentally observed intermediate.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Thishana Singh, Hendrik G. Kruger, Krishna Bisetty, Trevor D. Power,