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

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