Synthesis, spectroscopic characterization, electronic and optical studies of (2Z)‐5,6‐dimethyl‐2‐[(4‐nitrophenyl)methylidene]‐2,3‐dihydro‐1‐benzofuran‐3‐one

• Molecular structure of (2Z)‐5,6‐dimethyl‐2‐[(4‐nitrophenyl)methylidene]‐2,3‐dihydro‐1‐benzo furan‐3‐one is investigated by single crystal XRD and theoretical calculations.
• Single crystal XRD analysis is performed to confirm the conformation.
• PES scan is performed to obtain the optimized ground state geometry of the investigated compound.
• Geometrical parameters, vibration frequencies, (GIAO) 1H and 13C NMR chemical shifts of the title compound have been calculated theoretically.
• Density of states of different atoms, band gap studies and optical properties have also been studied successfully using theoretical models.

The title compound, (2Z)‐5,6‐dimethyl‐2‐[(4‐nitrophenyl) methylidene]‐2,3‐dihydro‐1‐benzo furan‐3‐one, has been synthesized and characterized using experimental (XRD) and theoretical methods (FTIR, NMR, electronic and optical studies). The compound crystallizes in monoclinic space group P21/c with a = 7.527 (7) Å, b = 15.9397(15) Å, c = 13.5106 (10) Å, β = 117.649 (4)° and Z = 4. The initial coordinate geometry obtained by XRD is further used to obtain the optimized ground state geometry of the title compound using DFT/B3LYP/6-311++G (2d,2p) level of theory. Geometrical parameters, vibration frequencies, Gauge invariant atomic orbital (GIAO) 1H and 13C NMR chemical shifts of the title compound have been calculated theoretically using the optimized ground state geometry. Apart from this, density of states of different atoms, band gap studies and optical properties have also been studied successfully using theoretical models.