Exploring the photovoltaic properties of naphthalene-1,5-diamine-based functionalized materials in aprotic polar medium: a combined experimental and DFT approach.

ABSTRACT: In this study, a series of naphthalene-1,5-diamine-based donor chromophores (ND1-ND9) with A-D-A architecture was synthesized through a condensation reaction between amines and substituted aldehydes. Various spectroscopic techniques i.e., FTIR, UV-Vis, ¹HNMR and ¹³CNMR were performed for structural elucidation of naphthalene-1,5-diamine-based chromophores. Accompanying the synthesis, quantum chemical calculations were also accomplished at MPW1PW91/6-311G (d,p) functional of DFT/TD-DFT approaches to explore the photovoltaic properties of ND1-ND9 compounds. A comparative study between experimental and DFT results of vibrational and UV-Vis analyses showed a good harmony. All compounds showed band gaps in the range of 3.804-3.900 eV with absorption spectra in the U

SUBMITTER: Shafiq I 

PROVIDER: S-EPMC11493133 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature