W. Hui
2013
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Journal
Chemical Research
Abstract
The structure of 2-(2-formylphenoxyl)acetic acid-2-hydroxybenzohydrazone(H2L) and its transition metal complexes were calculated at B3LYP/3-21G level with Gaussian03W program.Their optimized geometries,molecular orbital energies and atomic Mulliken charge populations were obtained.Besides,the structural features and biological activities of the compounds were analyzed in relation to the natural atomic charges and frontier molecular orbital energy.