A new chalcone structure of (E)-1-(4-Bromophenyl)-3-(napthalen-2-yl)prop-2-en-1-one: Synthesis, structural characterizations, quantum chemical investigations and biological evaluations

The structural investigations of the chalcone compound of (E)-1-(4-Bromophenyl)-3-(napthalen-2-yl)prop-2-en-1-one (C19H13BrO) has been carried out by quantum chemical methods (HF and B3LYP) at 6-311++G(d,p) basis set with comparison to the geometrical parameters, FTIR and NMR analysis. In addition, HOMO-LUMO energy gap, natural bond orbital (NBO) analysis and nonlinear optical (NLO) properties are also discussed.