Makale detayı · 2017
title Molecular structure, spectroscopic, and density functional theory studies of io/i -Dianisidine/title
Molecular Crystals and Liquid Crystals
- Yıl
- 2017
- ISSN
1542-1406- Tür
- article
Veri kaynağı ayrımı
- YÖKSİS YÖKSİS makale kaydı
- OpenAlex OpenAlex zenginleştirmesi (özet, atıf, konular)
Özet
İngilizce (OpenAlex)
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.
Konular
- Nonlinear Optical Materials Research
- Structural and Chemical Analysis of Organic and Inorganic Compounds
- Synthesis and Characterization of Heterocyclic Compounds
Birincil konu Nonlinear Optical Materials Research