Quantum chemical investigation of reaction mechanism of 1-naphthaldehydes via cascade reactions

1-naphthaldehydes find a wide range of applications in the synthesis of different types of pharmaceuticals. In this study, it is aimed to investigate the reaction mechanism of the synthesis of 1-naphthaldehyde with tandem reactions from 1-phenylpent and iodmonochloride by using density functional theory (DFT). The reactants, intermediates, transition states and geometric optimizations of the reaction mechanism were carried out by Gaussian 09 program at 6-31G basis set level by B3LYP method in gas phase. For molecular geometries, each structure was verified by frequency calculations. The fact that the reactants, intermediates and products do not have an imaginative frequency has shown that they are stable. In addition, the presence of transition states was confirmed by vibration frequency calculations and IRC calculations. As a result of quantum chemical calculations, the reaction mechanism of the optimized structures was examined by considering both electronic properties, geometric properties and energy values.