期刊
JOURNAL OF MOLECULAR MODELING
卷 19, 期 9, 页码 3507-3515出版社
SPRINGER
DOI: 10.1007/s00894-013-1884-y
关键词
Ethambutol; DFT; M06 density functionals; TD-DFT; Conceptual DFT; Molecular structure; Molecular properties
类别
资金
- Centro de Investigacion en Materiales Avanzados (CIMAV, SC)
- Consejo Nacional de Ciencia y Tecnologia (CONACYT, Mexico)
The M06 family of density functionals was employed to calculate the molecular structure and properties of the ethambutol molecule. Besides determination of molecular structures, UV-vis spectra were computed using TD-DFT in the presence of a solvent and the results compared with available experimental data. The chemical reactivity descriptors were calculated through conceptual DFT. The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to Fukui function indices. A comparison between the descriptors calculated through vertical energy values and those arising from Koopmans' theorem approximation were performed in order to check the validity of the latter procedure.
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