Research of the substituent effect on non-linear optical properties of bis(difluoroboron)-1,2-bis((1H-pyrrol-2-yl)methylene)hydrazine (BOPHY) derivatives: Molecular simulation analyses.

Modelling studies of bis(difluoroboron)-1,2-bis((1H-pyrrol-2-yl)methylene)hydrazine (BOPHY) derivatives were completed at M06-2X/6-31+G(d) level in vacuo. Structural properties (geometric structure, bond lengths and angles), spectral electronic properties and non-linear optical properties (NLO) of related boron complexes were investigated. Geometric parameters of mentioned boron complexes and electronic structures of them were reported. IR spectrum of boron complexes is calculated in vacuo and potential energy distribution (PED) analyses of frequencies were done. UV-VIS spectrum were calculated in gas phase (ε = 1), toluene (ε = 2.3741), chloroform (ε = 4.7113), methanol (ε = 32.613), water (ε = 78.3553) and n-methylformamide-mixture (ε = 181.56) at M06-2X/6-31+G(d), wB97X-D/6-31+G(d) and CAM-B3LYP/6-31+G(d) levels. Wavelength of observed bands in UV-VIS spectrum was used in the interpretation of optical activity. Molecular orbital energy diagram (MOED), contour diagrams of certain molecular orbitals, density of state (DOS) spectrum and molecular electrostatic potential (MEP) maps are calculated to determination of electronic properties and NLO activity. Finally, some quantum chemical descriptors were calculated and analyzed in determination of NLO properties. It is found that compound 5 and 6 are found as the good materials for NLO applications.