Comparative Study of the Optoelectronic, Reactivity Descriptors, and Thermodynamic Properties for Derivatives of Fluorene, and its Hetero-Analogous (Si, NH, O, S, and Se) by Employing the DFT and TD-DFT Approaches

Abstract

A comparative study of the optoelectronic, reactivity descriptors, and thermodynamic properties for derivatives of fluorene, and its hetero - analogous (Si, NH, O, S, and Se) was performed by employing the DFT and TD-DFT approaches in the gaseous state. Based on the DFT approach, the thermodynamic properties and molecular electrostatic potential were computed while based on the TD-DFT approach, optoelectronic properties were calculated by employing the B3LYP/6-311(d,p) level. The reactivity descriptors were calculated by using an electronic property (HOMO and LUMO energies). The calculated absorption values of investigated compounds are predicted to range from 330-643nm. Comparatively, all the investigated compounds are expected used in the field of designing new types of optoelectronic materials.