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• W2114189461 abstract "The origin of the formation of the weak bond N|⋅⋅⋅CO involved in an original class of aspartic protease inhibitors was investigated by means of the electron localization function (ELF) and explicitly correlated wave-function (MRCI) analysis. The distance between the electrophilic C and the nucleophilic N centers appears to be controlled directly by the polarity and proticity of the medium. In light of these investigations, an unusual dative NC bonding picture was characterized. Formation of this bond is driven by the enhancement of the ionic contribution C+O− induced mainly by the polarization effect of the near N lone pair, and to a lesser extent by a weak charge delocalization N→CO. Although the main role of the solvating environment is to stabilize the ionic configuration, the protic solvent can enhance the C+O− configuration through a slight but cumulative charge transfer towards water molecules in the short NC distance regime. Our revisited bond scheme suggests the possible tuning of the NCO interaction in the design of specific inhibitors." @default.
• W2114189461 created "2016-06-24" @default.
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• W2114189461 date "2007-06-25" @default.
• W2114189461 modified "2023-09-25" @default.
• W2114189461 title "Unusual Bond Formation in Aspartic Protease Inhibitors: A Theoretical Study" @default.
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• W2114189461 doi "https://doi.org/10.1002/chem.200601250" @default.
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