Molecular structure, spectroscopic, and density functional theory studies of o-Dianisidine

作者：Evecen Meryem^*; Tanak Hasan; Dege Necmi; Kara Mehmet; Dogan Onur Erman; Agar Erbil

来源：Molecular Crystals and Liquid Crystals, 2017, 648(1): 183-201.

DOI：10.1080/15421406.2016.1275300

• o-Dianisidine
• density functional theory
• FT-IR
• UV-Vis
• TD-DFT

o-Dianisidine has been characterized by the FT-IR, UV-Vis, and X-ray single-crystal determination. The compound crystallizes in the orthorhombic space group Pbca with a = 7.2593 (4) angstrom, b = 21.3485 (10) angstrom, c = 16.5835 (11) angstrom and Z = 8. Density functional theory has been used in the computation of the molecular geometry and harmonic vibrational wavenumbers. The calculated molecular geometry parameters have been compared with X-ray data. UV-Vis spectra of the compound have been predicted using the time-dependent density functional theory and good agreement between the calculated and experiment is determined. Besides, molecular electrostatic potential, frontier orbital analysis, and nonlinear optical properties were performed by using density functional theory calculations.

• 出版日期2017