Design and evaluation of indacenothienothiophene based functional materials for second and third order nonlinear optics properties via DFT approach.

ABSTRACT: Nonlinear optics (NLO) is a fascinating field that explores how intense light interacts with matter. Organic chromophores are regarded as promising materials for nonlinear optics research due to their properties i.e., easy of process, structural versatility, and instant response to NLO effects. Therefore, in current research, a comprehensive investigation was carried out on a series of organic indacenothienothiophene (ITT) based chromophores (AOR and AO1-AO6) to explore their NLO properties through quantum chemical calculations. The DFT and TD-DFT methods at M06/6-311G(d,p) level were employed to investigate the optoelectronic properties of new designed compounds. The parent compound, i.e., AOIC was taken for the designing of the reference molecule (AOR) by substituting one terminal accept

SUBMITTER: Haq S 

PROVIDER: S-EPMC12006305 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature