First-principle studies of intermolecular and intramolecular catalysis of protonated cocaine

First-principle studies of intermolecular and intramolecular catalysis of protonated cocaine

We have performed a series of first-principles electronic structure calculations to examine the reaction pathways and the corresponding free energy barriers for the ester hydrolysis of protonated cocaine in its chair and boat conformations. The calculated free energy barriers for the benzoyl ester h...

Ausführliche Beschreibung

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 26(2005), 10 vom: 30. Juli, Seite 980-6
1. Verfasser: Zhan, Chang-Guo (VerfasserIn)
Weitere Verfasser: Deng, Shi-Xian, Skiba, Jaime G, Hayes, Beth A, Tschampel, Sarah M, Shields, George C, Landry, Donald W
Format: Aufsatz
Sprache:English
Veröffentlicht: 2005
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, N.I.H., Extramural Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, Non-P.H.S. Research Support, U.S. Gov't, P.H.S. Antibodies, Catalytic Cocaine I5Y540LHVR