Design and TDDFT study of the novel structures similar to BODIPY with prominent fluorescence properties

Bodaghi, Ali; Shamlouei, Hamid Reza

doi:10.22034/ijnc.2022.1.4

Design and TDDFT study of the novel structures similar to BODIPY with prominent fluorescence properties

Document Type : Research Paper

Authors

Ali Bodaghi ¹

Hamid Reza Shamlouei ²

¹ Department of Chemistry, Tuyserkan Branch, Islamic Azad University, Tuyserkan, Iran

² Department of Chemistry, Lorestan University, Khorramabad, Iran

https://doi.org/10.22034/ijnc.2022.1.4

Abstract

Functional dye is a new term in the field of dye chemistry which has been specifically designed for high-technology applications such as solar cells, photochromic dyes, liquid crystal, electrophotography, fluorescent sensors and photodynamic therapy. BODIPY and its derivatives as organic fluorophores have optical properties and can be used as potential sensors in various applications for biotechnological, industrial and medical purposes. In this research, a group of a new fluorescent indicators based on BODIPY structure were designed which have been composed from two seven-membered rings including Al or B atoms that has been connected with methine bridge complexed with NH2 or PH2 center. The geometries, optical properties and electronic structures of various designed molecules were studied using time-dependent density functional theory (TDDFT). The results of the calculations showed that the new designed structures are stable and highly optically active with considerable quantum yield (Φ) absorption and emission as if is promising candidates for hi-tech different applications.

Keywords

Computational

Functional dyes

Optical Properties

Conjugated System

Subjects

Computational Chemistry

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