STUDIES ON THE SYNTHESIS, CHARACTERIZATIO N AND QUANTUM-CHEMISTRY OF CARBONIC-ANHYDRASE ACTIVE-SITE MODEL COMPOUNDS (ETA(3)-HB(3-PHPZ)(3)ZNX) (X=CL-,BR-,I-,NO3-)

Authors
YANG KW YIN YQ WANG YZ HUANG ZX
Citation
Kw. Yang et al., STUDIES ON THE SYNTHESIS, CHARACTERIZATIO N AND QUANTUM-CHEMISTRY OF CARBONIC-ANHYDRASE ACTIVE-SITE MODEL COMPOUNDS (ETA(3)-HB(3-PHPZ)(3)ZNX) (X=CL-,BR-,I-,NO3-), Huaxue xuebao, 55(3), 1997, pp. 209-214
Citations number
6
Categorie Soggetti
Chemistry
Journal title
Huaxue xuebao → ACNP
ISSN journal
05677351
Volume
55
Issue
3
Year of publication
1997
Pages
209 - 214
Database
ISI
SICI code
0567-7351(1997)55:3<209:SOTSCN>2.0.ZU;2-4
Abstract
The active site model ds[eta(3)-HB(3-Phpz)(3)ZnX][X=Cl-(1),Br-(2),I-(3 ), NO3-(4)] of the carbonic anhydrase have been prepared and character ized by elemental analysis, IR,H-1 NMR spectrum. The molecular orbital ,bond grade and the atomic charge of the model compound 2 as well as t he model [eta(3)-HB(3-Phpz)(3)ZnOH] were calculated by DV-X alpha meth od. According to the calculated results the active atoms and active gr oups in model compounds are discussed.