Synthesis, Spectroscopic, Intramolecular Energy Transfer and Electronic Structure Nonlinear Optical Properties of Novel Tetrahydropyrimidinone

Abstract

New oxygen bridged tricyclic pyrimidinone molecule is synthesized by Biginelli condensation reaction using CeCl3.7H2O as an efficient catalyst. The new molecular structural arrangement of unusual product of Biginelli reaction is analysed using experimental and theoretical techniques. The extent of intermolecular charge transfer and delocalization are estimated and discussed in terms of natural bond orbitals. The optimized geometry reveals the intramolecular hydrogen bonding exists in the studied compound and it is confirmed using NBO analysis. The shifts in vibrational wavenumber due to the hydrogen bondings are curiously analysed with potential energy distributions of vibrations. To scrutinize the nonlinear optical properties of the title molecule first order hyperpolarizability components are calculated and its shows the title molecule is promising candidate for NLO studies. In addition, the active charge sites and energy gap are also identified and discussed.