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

In this study, we reported the synthesis of 1-(4-bromobenzoyl)-1,3-dicyclohexylureaby the reaction of DCC (N,N & PRIME;-dicyclohexylcarbodiimide)with 4-bromobenzoic acid. Subsequently, we further synthesized a newseries of 1-(4-arylbenzoyl)-1,3-dicyclohexylurea (5a-g) derivatives using a Suzuki cross-coupling reaction between1-(4-bromobenzoyl)-1,3-dicyclohexylurea (3) and variousaryl/heteroaryl boronic acids (4). Thus, density functionaltheory (DFT) calculations have been performed to examine the electronicstructure of the synthesized compounds (3, 5a-g) and to calculate their spectroscopic data.Moreover, optimized geometries and thermodynamic properties, suchas frontier molecular orbitals (HOMO, LUMO), molecular electrostaticpotential surfaces, and reactivity descriptors, were also calculatedat the PBE0-D3BJ/def2-TZVP/SMD1,4-dioxane levelof theory to validate the structures of the synthesized compounds.