Quantum chemical studies on structure and electronic properties of the 2,7-bis(4-methoxyphenyl) 9,9-dipropyl-9H-flurene

Abstract

2,7-Bis(4-Methoxyphenyl) 9,9-Dipropyl-9H-Flurene (2,7-BMDF) compound used as, biomedical inhibitor, fluorescent tag and a laser dye in other applied applications. Even though this laser dye is usually used in liquid phase, this is promoting to result in more optoelectronic material properties are testified in the literature. The energy levels of HOMO and LUMO of laser grade dyes has vast eects on the performance of OLED, DSSCs, and these methods of structured modification will a way to progress in many more advanced organic dyes in the forthcoming. In this paper we have calculated thermodynamic properties, HOMO, LUMO, energy band gap and molecular potential maps using Gaussian o9 with density functional theory of 6-311G basis set. These outcomes provide a deep understanding of structure of the molecule and electronic properties in different mediums characteristics for optoelectronic applications. © 2019 Author(s).