Synthesis and spectral analysis of 4-(4-chlorophenyl)-3,4,6,7,8,9-hexahydro-1H-cyclohepta-pyrimidin-2(5H)-one and study of its quantum chemical and thermodynamic properties

In this article the synthesis and spectral analysis of a novel compound 4 ( 4-(4-chlorophenyl)-3,4,6,7,8,9-hexahydro-1H-cyclohepta-pyrimidin-2(5H)-one) has been deliberated. The aim of the synthesis is to obtain biologically active pyrimidin-2-one scaffold and to correlate its quantum chemical properties with its experimental results. The structure of the compound has been characterized by using different spectral analysis. The chemical calculations have been computed with the help of DFT level of theory using Becke3–Lee–Yang–Parr (B3LYP))/6-31G(d,p) basis set. DFT computed total first static hyperpolarizability β tot =3.1686 ×10 -30 esu, indicates that the molecule could be an area of interest as an attractive future NLO material. Electrophilic and nucleophilic regions have been identified with the help of MESP plot. For the analysis of thermal behaviour of compound 4 , thermodynamic properties such as heat capacity, entropy and enthalpy change at various temperatures have been calculated. A close examination of various structural and thermodynamic parameters such as electrostatic potential, electrophilicity (ω), chemical potential (µ), chemical hardness (η) and maximum amount of electronic charge transfer (∆Nmax) have been done for the compound 4 . The local reactivity descriptors show that C(9) is the most reactive site for nucleophilic attack. In addition to it a discussion about correlation graphs between experimental and calculated 1 HNMR and 13 CNMR spectroscopic values have also been done.