Experimental and theoretical investigations of the molecular structure, the spectroscopic properties and TD-DFT analysis of a new semiconductor hybrid based iron(III)
Journal of Saudi Chemical Society（2019）
摘要
The molecular orbital surfaces for the HOMO and LUMO of (C5H6N2Cl)2[FeCl4]·Cl.
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关键词
Semiconductor material,X-ray diffraction,Hirshfeld surface,Vibrational,Optical,DFT calculations
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