Synthesis, characterization, investigation of mesomorphic properties and DFT studies of a new 2,5-(dimethoxy)-2-[[(4-(dodecyloxy)phenyl)imino]methyl]benzene): a material liquid crystal for optoelectronics

Quantum mechanical studies of p-azoxyanisole and identification of its electro-optic activity

“…The lowest anisotropy in polarizability of the PAA liquid crystal is 6 times that of urea and the lowest hyperpolarizability is 17 times that of urea. 52 The most negative value of β μ was observed while using the M06L functional and the least negative values were obtained from the M06-2X functional. The highest values of molar refractivity were observed using the M06L functional and the lowest by the M06-2X functional and B3LYP gave values in between these two functionals.…”

Variations in the charge-transport, nonlinear optical, and electro-optical properties of RM734 due to halogenation: a quantum mechanical study

“…Any molecule may be interpreted as a good nonlinear material if its nonlinear optical properties, e.g. , dipole moment, mean polarizability, anisotropic in polarizability, first-order hyperpolarizability, and second-order hyperpolarizability, are much larger than that of urea, 52 as urea is commonly used as a benchmark molecule for comparison. After using the 6-311G** basis set, the anisotropy in polarizability values of RM734, RM734-F, RM734-Cl, and RM734-Br were at least 18 times higher than that of urea.…”

Solvent effects on the electronic and optical properties of Ni(II), Zn(II), and Fe(II) complexes of a Schiff base derived from 5-bromo-2-hydroxybenzaldehyde

“…The electrical band gap having values greater than the optical band gap is an expected result in charge transfer materials. 29 In addition, the LUMO energy level of the Ni(II) complex has the greatest value compared to the ligand and other complexes (see Table 1). This showed that Ni(II) had better electron-transfer properties.…”

“…Therefore, the Ni(II) complex has the highest potential for electron donation in DCM and chloroform. The electrical band gap having values greater than the optical band gap is an expected result in charge transfer materials 29. In addition, the LUMO energy level of the Ni(II) complex has the greatest value compared to the ligand and other complexes (see Table1).…”