Investigation of the Spin Crossover Complex [Fe(bapbpy)(NCS)_2 ] in Its Low-spin and Highspin State by DFT/TD-DFT/BS-DFT Calculations

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	Investigation of the Spin Crossover Complex [Fe(bapbpy)(NCS)_2 ] in Its Low-spin and Highspin State by DFT/TD-DFT/BS-DFT Calculations
	Qu YH(曲玉辉) ; Li LM(黎乐民)
刊名	结构化学
	2013
关键词	spin crossover DFT vibrations and IR spectra excited states and UV/vis absorption spectra coupling constant values(J) DENSITY-FUNCTIONAL THEORY AB-INITIO MAGNETIC INTERACTION EXACT EXCHANGE ENERGY LIGHT SUPERCONDUCTIVITY APPROXIMATION AROMATICITY SPINTRONICS
英文摘要	The spin crossover(SCO)compound[Fe(bapbpy)(NCS)2],where bapbpy contains two fused N,N-bis(2-pyridyl)amines,has been studied by DFT/TD-DFT/BS-DFT methods.Several density functionals and basis sets were used in the calculation to obtain optimized geometries of the compound in the low-(LS)and high-spin...; SCI(E); 中国科学引文数据库(CSCD); 09; 1279-1290; 32
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/451105]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Qu YH,Li LM. Investigation of the Spin Crossover Complex [Fe(bapbpy)(NCS)_2 ] in Its Low-spin and Highspin State by DFT/TD-DFT/BS-DFT Calculations[J]. 结构化学,2013.
APA	曲玉辉,&黎乐民.(2013).Investigation of the Spin Crossover Complex [Fe(bapbpy)(NCS)_2 ] in Its Low-spin and Highspin State by DFT/TD-DFT/BS-DFT Calculations.结构化学.
MLA	曲玉辉,et al."Investigation of the Spin Crossover Complex [Fe(bapbpy)(NCS)_2 ] in Its Low-spin and Highspin State by DFT/TD-DFT/BS-DFT Calculations".结构化学 (2013).