Conformational and Vibrational Analysis of Chalcone (E)-3-(Furan-2-yl)-1-Phenylprop-2-en-1-one by Density Functional Theory and ab initio Hartree-Fock

Authors : Güventürk UĞURLU

Pages : 148-164

Doi:10.48138/cjo.1025061

View : 25 | Download : 11

Publication Date : 2021-12-31

Article Type : Research Paper

Abstract :The potential energy curves insert ignore into journalissuearticles values(PEC); of 2 Chalcone insert ignore into journalissuearticles values(E);-3-insert ignore into journalissuearticles values(Furan-2-yl);-1-Phenylprop-2-en-1-one insert ignore into journalissuearticles values(1); were calculated as a function dihedral angle φinsert ignore into journalissuearticles values(C8-C9-C10-O1); at both ab initio Hartree–Fock insert ignore into journalissuearticles values(HF); and Density Functional Theory insert ignore into journalissuearticles values(DFT); using the B3LYP functional together with 6-311++G insert ignore into journalissuearticles values(d,p); basis set and the syn- and anti-conformers corresponding low energy conformers were determined. The optimized molecular structures, vibrational wavenumbers of the syn- and anti-conformers of title molecule were obtained with the two methods mentioned above. The 1H- NMR and 13C-NMR chemical shift values and frontier molecular orbitals insert ignore into journalissuearticles values(FMOs); were computed from the optimized structure of both conformers by DFT/B3LYP and HF methods with 6-311++Ginsert ignore into journalissuearticles values(d,p); basis set. Also, UV-Vis spectrum of both conformers ware calculated in gas phase via TD-DFT/ B3LYP/6-311++G insert ignore into journalissuearticles values(d,p); calculation. The equilibrium state insert ignore into journalissuearticles values(ground state); dipole moment values of the anti and syn conformer were calculated as 3.33 and 3.01 Debye by B3LYP/6-311++ Ginsert ignore into journalissuearticles values(d,p); and 4.05 and 3.88 Debye by ab initio HF/6-311++ Ginsert ignore into journalissuearticles values(d,p); method. The calculated geometric parameters insert ignore into journalissuearticles values(bond lengths and bond-dihedral angles); of the molecule were compared with the experimental values in the literature and they were found to be in good agreement. The output chk.file generated from calculation file was used to visualize the electrostatic potential map, and HOMO-LUMO orbitals using GaussView5.0.9 program.
Keywords : Vibrational spectra, DFT, frontier molecular orbitals, Potential energy curve, Dipole moment