Title
Ab-initio study of tetrahydro-imidazo[4,5,1-jk][1,4]-benzodiazepin-2(1h)-one and tetrahydro-imidazo[4,5,1-jk][1,4]-benzodiazepin-2(1h)-thione (ttbo) derivatives r79882 and r82913
Author
Publication type
article
Publication
Amsterdam ,
Subject
Chemistry
Source (journal)
Theochem: applications of theoretical chemistry to organic, inorganic and biological problems. - Amsterdam, 1981 - 2010
Volume/pages
333() :1-2 , p. 99-110
ISSN
0166-1280
ISI
A1995QW29000008
Carrier
E
Target language
English (eng)
Abstract
The gas phase structures of two TIBO compounds (R79882 and R82913), potent inhibitors of the reverse transcriptase of HIV1, were studied with ab initio Hartree-Fock methods. For compound R82913 the geometries of a dimer and of the respective monomers were fully optimized and compared with experiment. For compound R79882 a complete geometry optimization of 15 different conformers was performed.
E-info
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