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- W2075605881 abstract "The influence of non-bonded interactions on the formation of ethambutol (EMB) complexes with divalent cations was studied by DFT (B3LYP/6-311++G**). An analysis of the natural bond order provided a possible explanation for the difference in stability on (S,S), (R,R) and (meso) EMB complexes as well as an evaluation of the structural and electronic effects, applying non-bonded interactions. Due to nO7/σ∗C3–H interactions, Gibbs energies can be rationalized in terms of the stabilization of the complexes. Our results are in agreement with experimental studies which show that the (S,S)-configuration of EMB complexes is essential for activity against Mycobacterium tuberculosis." @default.
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- W2075605881 date "2004-05-01" @default.
- W2075605881 modified "2023-10-16" @default.
- W2075605881 title "A density functional study on the complexation of ethambutol with divalent cations" @default.
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- W2075605881 doi "https://doi.org/10.1016/j.theochem.2004.02.006" @default.
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