Substituted phenylhydrazono derivatives of curcumin as new ligands, a theoretical study
Autor
Arrue L.
Zarate X.
Schott-Verdugo S.
Schott E.
Resumen
A family of phenylhydrazono curcumin ligands was studied to see the influence of the substituents over the composition of the molecular orbitals, electronic transitions and reactivity by means of DFT and TDDFT calculations. The substituents varied between electron-donor groups (EDG) to electron-withdrawing groups (EWG). The geometrical parameters remain almost unchanged when the character of the substituent was changed. On the other hand the HOMO, LUMO and HOMO-LUMO gap (HLG) energies changed dramatically. TDDFT calculations were performed in order to propose the main absorption bands of this family of compounds. All the obtained showed a good correlation with a Hammett correlation. © 2014 Elsevier B.V. All rights reserved.
Colecciones
Ítems relacionados
Mostrando ítems relacionados por Título, autor o materia.
-
Article
Tuning the molecular/electronic structure of new substituted pyrazoles: Synthesis, biological trials, theoretical approaches and Hammett correlations (2020)
Bustos C.; Alvarez-Thon L.; Molins E.; Moreno-Villoslada I.; Vallejos-Contreras G.; Sánchez C.; Zarate X.; Mac-Leod Carey D.; Schott E. (Elsevier B.V., 2018) -
Article
Energy conversion process of substituted phthalocyanines with potential application to DSSC: a theoretical study (2020)
Linares-Flores C.; Schott E.; Claveria-Cadiz F.; Zarate X. (Springer New York LLC, 2018) -
Article
A theoretical study of substituted indeno[1,2-b]fluorene compounds and their possible applications in solar cells (2020)
Martinez I.; Zarate X.; Schott E.; Morales-Verdejo C.; Castillo F.; Manríquez J.M.; Chávez I. (Elsevier, 2015)