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

ABSTRACT

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)  Å, b = 21.3485 (10) Å, c = 16.5835 (11)  Å 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.

KEYWORDS:

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

Supplementary data

CCDC-1482223 contains the supplementary crystallographic data for the compound reported in this paper. These data can be obtained free of charge at www.ccdc.cam.ac.uk/conts/ retrieving.html [or from the Cambridge Crystallographic Data Centre (CCDC), 12 Union Road, Cambridge CB2 1EZ, UK; fax:[phone]; e-mail: [email protected]].

Acknowledgment

This work was supported by Amasya University Research Fun for financial support through Project numbers FMB-BAP 15-092 and FMB-BAP 16-0175.