Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study.

Context: The purpose of the S01-S05 series of end-capped modified donor chromophores is to amplify the energy conversion efficiency of organic solar cells. Using quantum chemical modeling, the photophysical and photoelectric characteristics of the S01-S05 geometries are examined.

Method: The influence of side chain replacement on multiple parameters, including the density of states (DOS), molecular orbital analysis (FMO), exciton-binding energy (E), molecular electrostatic potential analysis, dipole moment (μ), and photovoltaic characteristics including open circuit voltage (V), and PCE at minimal energy state geometries, has been investigated employing density functional theory along with TD-DFT analysis.

Theoretical design and evaluation of efficient small donor molecules for organic solar cells.

Context: The development of high-efficiency photovoltaic devices is the need of time with increasing demand for energy. Herein, we designed seven small molecule donors (SMDs) with A-π-D-π-A backbones containing various acceptor groups for high-efficiency organic solar cells (OSCs). Molecular engineering was performed by substituting the acceptor group in the synthesized compound (BPR) with another highly efficient acceptor group to improve the photoelectric performance of the molecule.

Synthesis of 1-(4-Bromobenzoyl)-1,3-dicyclohexylurea and Its Arylation via Readily Available Palladium Catalyst-Their Electronic, Spectroscopic, and Nonlinear Optical Studies via a Computational Approach.

In this study, we reported the synthesis of 1-(4-bromobenzoyl)-1,3-dicyclohexylurea by the reaction of DCC (,'-dicyclohexylcarbodiimide) with 4-bromobenzoic acid. Subsequently, we further synthesized a new series of 1-(4-arylbenzoyl)-1,3-dicyclohexylurea (-) derivatives using a Suzuki cross-coupling reaction between 1-(4-bromobenzoyl)-1,3-dicyclohexylurea () and various aryl/heteroaryl boronic acids (). Thus, density functional theory (DFT) calculations have been performed to examine the electronic structure of the synthesized compounds (, -) and to calculate their spectroscopic data.

Synthesis of Functionalized Thiophene Based Pyrazole Amides via Various Catalytic Approaches: Structural Features through Computational Applications and Nonlinear Optical Properties.

In the present study, pyrazole-thiophene-based amide derivatives were synthesized by different methodologies. Here, 5-Bromothiophene carboxylic acid () was reacted with substituted, unsubstituted, and protected pyrazole to synthesize the amide. It was observed that unsubstituted amide (5-bromo--(5-methyl-1-pyrazol-3-yl)thiophene-2-carboxamide () was obtained at a good yield of about 68 percent.

Facile Synthesis of 5-Aryl--(pyrazin-2-yl)thiophene-2-carboxamides via Suzuki Cross-Coupling Reactions, Their Electronic and Nonlinear Optical Properties through DFT Calculations.

Synthesis of 5-aryl--(pyrazin-2-yl)thiophene-2-carboxamides (-) by a Suzuki cross-coupling reaction of 5-bromo--(pyrazin-2-yl)thiophene-2-carboxamide () with various aryl/heteroaryl boronic acids/pinacol esters was observed in this article. The intermediate compound was prepared by condensation of pyrazin-2-amine () with 5-bromothiophene-2-carboxylic acid () mediated by TiCl. The target pyrazine analogs (-) were confirmed by NMR and mass spectrometry.