期刊
BULLETIN OF MATERIALS SCIENCE
卷 43, 期 1, 页码 -出版社
INDIAN ACAD SCIENCES
DOI: 10.1007/s12034-019-1992-0
关键词
Semiconductors; ferrocenes; optoelectronic properties; charge transport; reorganization energy; frontier molecular orbitals
资金
- Deanship of Scientific Research at King Khalid University (KKU) [R.G.P.2/15/40]
Two new ferrocene derivatives N-(2-hydroxy-5-methylphenyl) ferrocylideneamine (Fe1) and N-(2-hydroxy-5-chlorophenyl) ferrocylideneamine (Fe2) have been synthesized to study the effect on electronic, optical and charge transfer properties while changing the electron donating group with electron withdrawing group. The synthesized compounds were characterized by different spectroscopic (FTIR, UV-Vis, H-1 NMR, C-13 NMR) and spectrometric (EI) techniques. The geometries for ground and excited states were optimized by density functional theory (DFT/B3lyp/6-31G**, LANL2DZ) and time-dependent DFT (TD-B3lyp/6-31G**, LANL2DZ) levels, respectively. The absorption, fluorescence and phosphorescence spectra were estimated using TD-B3LYP and TD-wB97XD functionals and 6-31G** basis set for C, H, N, O and LANL2DZ for Fe atoms in dichloromethane.
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