Structural modulation of methyl 4-(2,11-diisopropylbenzopentaphen-5-yl based chromophore with B12N12 nano cage for enhancing the NLO Properties: A DFT study

[Display omitted] •Doping of inorganic nanocage (B12N12) with organic surfaces.•Exploration of electronic and NLO properties of the doped chromophore (DPOB)•Study of key electronic properties of doped material at B3LYP-GD3/6-311G(d,p) functional.•Utilization of TD-DFT approach for FMOs and UV–Vis analyses.•Comparative study of NLO properties of doped material with literature data. Currently, key electronic and nonlinear optics (NLO) properties of DPOB chromophore were explored through doping with B12N12 nanocage. Therefore, two complexes I and II were designed by doping nanocage on methoxy and carbonyl group of DPOB at minimum distance. The DFT/TD-DFT approaches at B3LYP-GD3/6-311G(d,p) functional were utilized to accomplished the NLO properties. A band gap: 3.109 and 2.707 eV in complexes I and II, respectively with higher value of softness and least hardness were investigated in doped material than their pure forms (DPOB and B12N12). The hyperpolarizability of studied compounds increases as: B12N12