5‐Bromosalicylaldehyde: Theoretical, Experimental and Spectroscopic (FT‐IR, Raman, H1 and C13‐NMR, UV‐Vis) Studies and Their Photovoltaic Parameters

Abstract

AbstractThis study aims to identify a 5‐bromosalicylaldehyde (5BSA) and assess its performance for application in organic solar cells. In the current work, the 5BSA was investigated using various techniques such as FT‐IR, Raman, NMR, and UV‐Vis spectroscopy to characterize the title molecule. The possible conformers of the 5BSA were studied using the MMFF methodology in Spartan software. The geometry optimization of modifications for each conformation was computed using the DFT approach for the B3LYP/6‐311++G(d,p) functional. The energy and dipole moment of most stable form were determined −1879057.42 kcal/mol and 1.455 Debye, respectively. The FT‐IR and Raman vibrational frequencies, the H1 and C13 NMR chemical shift values (in vacuum and in DMSO‐d6), the UV spectrum calculations (both in vacuum and in the solvent ethanol), the HOMO‐LUMO energy, and the map of MEP. Meanwhile, by considering the properties of organic photovoltaic cells, the open‐circuit voltage (VOC), hole reorganization energy (λh) and electron reorganization energy (λe), light‐harvesting efficiency (LHE), total reorganization energy (λtotal), the short‐circuit current density (Jsc), the driving force (ΔGinject), binding energy (Eb) were also computed for the title compound. In addition, transition density matrix (TDM) and density of states (DOS) analyses were conducted for the 5BSA molecule.