No abstract

Quinoline scaffold is one of the most often perceived parts in biologically active organic compounds. In light of this, an quinoline containing 2-arylidene derivative; (E)-7-((2-chloroquinolin-3-yl)methylene)-1,2,6,7-tetrahydro-8H-indeno[5,4-b]furan-8-one (2-CQMIF) is studied by using density functional theory (DFT) at B3LYP/6-311G(d,p) basis set. The geometry of the 2-CQMIF molecule was optimized by using B3LYP/6-311G(d,p) basis set and in-depth structural analysis on bond lengths and bond angles has been discussed. The frontier molecular orbital (FMO) analysis and various quantum chemical parameters are calculated and discussed for the better understanding of chemical behavior of the title molecule. The theoretical and experimental UV-Visible absorption bands are compared. The TD-DFT method at B3LYP/6-311G(d,p) basis set was employed to predict the electronic excitations. The scaled theoretical vibrational assignments calculated at 6-311G(d,p) level are compared with the experimental results and the good agreement is observed between them. Molecular electrostatic potential (MEP) surface investigation is presented to understand the reactivity sites of the title molecule. Besides, some thermodynamic properties have also been computed at same level of theory.

Present investigation deals with the synthesis and density functional theory study (DFT) of a Biginelli adduct; 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate (MOPTHPC). The synthesis of a MOPTHPC has been carried out by the reaction of benzaldehyde, ethyl acetoacetate and urea in ethanol 70-80 ℃ under stirring condition in presence of catalytic amount of sulfamic acid. The structure of a synthesized chalcone is affirmed on the basis of 1H NMR and 13C NMR. The geometry of a MOPTHPC is optimized by using the density functional theory method at the B3LYP/6-311G(d,p) basis set. The optimized geometrical parameters like bond length and bond angles have been computed. Quantum chemical parameters have been determined and examined. Molecular electrostatic surface potential (MESP) surface plot analysis has been carried out at the same level of theory. Mulliken atomic charge study is also discussed in the present study.