Electronic structure, NLO, Electronic absorption spectra, NBO, Fukui functions, MEP and Solvent effect studies on 3-amino-1-phenyl-1H-benzo[f]chromene-2-carbonitrile and its derivatives

In the present work, the optimized geometry of 3-amino-1-phenyl-1H-benzo[f]chromene-2-carbonitrile and its derivatives was carried out by using the DFT/B3LYP method with 6-311++G(d,p) basis set. Using EHOMO and ELUMO energies of the studied compounds can be used to calculate the global reactivity descriptors: electronegativity (X), chemical potential (μ), and global hardness (Ƞ). The TD-DFT calculations were carried out using B3LYP with 6-311++G(d,p) basis set to determine the maximum absorption wavelengths of the UV-Vis spectra for the studied compounds which have been compared with the experimental values. Increasing polarity from non-polar to polar solvents, the solvent effect is investigated experimentally and theoretically and a blue shift is discerned. The hyper conjugative interaction energy E(2) and electron densities of donor (i) and acceptor (j) bonds were calculated using natural bond orbital (NBO) analysis. Besides non-linear optic properties (NLO), Fukui Function analysis and molecular electrostatic potential (MEP) were also computed, which helps to identifying the electrophilic/nucleophilic nature. In this work, theoretical values show good agreement with experimental values.