Theoretical study on the hydrolysis mechanism of N,N-dimethyl-N'-(2-oxo-1, 2-dihydro-pyrimidinyl)formamidine water-assisted mechanism and cluster-continuum model

Theoretical study on the hydrolysis mechanism of N,N-dimethyl-N'-(2-oxo-1, 2-dihydro-pyrimidinyl)formamidine : water-assisted mechanism and cluster-continuum model

The hydrolysis reaction of N,N-dimethyl-N'-(2-oxo-1, 2-dihydro-pyrimidinyl)formamidine (DMPFA), a model compound of the antivirus drug amidine-3TC (3TC = 2', 3'-dideoxy-3'-thiacytidine), is investigated by the hybrid density functional theory B3LYP/6-31+G (d,p) method. The hydrol...

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Veröffentlicht in:Journal of computational chemistry. - 1984. - 29(2008), 8 vom: 15. Juni, Seite 1222-32
1. Verfasser: Wu, Yong (VerfasserIn)
Weitere Verfasser: Jin, Lu, Xue, Ying, Xie, Dai Qian, Kim, Chan Kyung, Guo, Yong, Yan, Guo Sen
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2008
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't