title: Computational nanochemistry study of the molecular structure and properties of ethambutol.
abstract: 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.
authors.affiliation: Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Sede Concepción, Universidad Andrés Bello, Concepción, Chile.
authors.forename: Guillermo
authors.initials: G
authors.lastname: Salgado-Morán
authors.forename: Samuel
authors.initials: S
authors.lastname: Ruiz-Nieto
authors.forename: Lorena
authors.initials: L
authors.lastname: Gerli-Candia
authors.forename: Norma
authors.initials: N
authors.lastname: Flores-Holguín
authors.forename: Alejandra
authors.initials: A
authors.lastname: Favila-Pérez
authors.forename: Daniel
authors.initials: D
authors.lastname: Glossman-Mitnik