II Simposio Internacional de Ciencia de los Materiales

Influence of the Aromatic Ring on the Reactivity of 1-aroyl-3,3-dimethyltioureas: an Approach by Using Conceptual Density Functional Theory

No programado

20m

Centro Demostrativo de Energía Renovables (Quinta de los Molinos)

Poster Simulación de Materiales Nanociencia y Ciencias de Materiales

Ponente

Sra. Marcia Bustamante-Sánchez (Instituto de Ciencia y Tecnología de Materiales (IMRE), Universidad de La Habana, Cuba.)

Descripción

Thiourea derivatives are versatile and promising molecules for several applications, including as receptors for the development of Pb2+-ion selective electrodes (Pb2+-ISEs). In the present work, a theoretical study on both structure and infrared (IR) vibrational modes of three 1-aroyl-3,3-dimethyltioureas has been performed. So, in order to investigate the influence of the aromatic ring on the reactivity of 1-benzoyl-3,3-dimethylthiourea (BDM), 1-(2-furoyl)-3,3-dimethylthiourea (FDM) and 1-(2-thiophenyl)-3,3-dimethylthiourea (TDM) their global chemical descriptors were calculated by using Conceptual Density Functional Theory (CDFT). The level of theory employed was as follows: B3LYP as functional and the basis set 6-311G(d,p) (gas and liquid phase) and 6-311+G(d,p) (liquid phase). The effect of the solvent (tributyl phosphate, TBP) was considered using the Polarized Continuum Model (PMC). Simulated and experimental IR spectra were compared as well. The results seem to indicate a positive influence of the aromatic ring´s heteroatom on the reactivity of the molecules, especially for TDM. This behavior matches with the analytical lifetimes observed for the developed ISEs.