Title
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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
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Author
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Abstract
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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. |
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Language
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English
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Source (journal)
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Theochem: applications of theoretical chemistry to organic, inorganic and biological problems. - Amsterdam, 1981 - 2010
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Publication
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Amsterdam
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1995
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ISSN
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0166-1280
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DOI
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10.1016/0166-1280(94)03928-E
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Volume/pages
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333
:1-2
, p. 99-110
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ISI
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A1995QW29000008
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Full text (Publisher's DOI)
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