Investigation of the Spin Crossover Complex [Fe(bapbpy)(NCS)(2)] in Its   Low-spin and High-spin 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 High-spin State by DFT/TD-DFT/BS-DFT Calculations
	Qu Yu-Hui ; Li Le-Min
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 (HS) states. The vibrational modes and IR spectra, spin splitting energies, excited states and UV/Vis absorption spectra were obtained. The structural parameters of the calculated isolated complex are in good agreement with the X-ray data. We investigate three dimers of [Fe(bapbpy)(NCS)(2)] complex for their magnetic properties. It has been found that the complex (1,3) has ferromagnetic character while the others are antiferromagnetic in nature by using a broken symmetry approach in the DFT framework (BS-DFT) with support from the coupling constant values (J) and spin density plots.; Chemistry, Inorganic & Nuclear; Crystallography; SCI(E); 中国科学引文数据库(CSCD); 0; 9; 1279-1290; 32
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/313058]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Qu Yu-Hui,Li Le-Min. Investigation of the Spin Crossover Complex [Fe(bapbpy)(NCS)(2)] in Its Low-spin and High-spin State by DFT/TD-DFT/BS-DFT Calculations[J]. 结构化学,2013.
APA	Qu Yu-Hui,&Li Le-Min.(2013).Investigation of the Spin Crossover Complex [Fe(bapbpy)(NCS)(2)] in Its Low-spin and High-spin State by DFT/TD-DFT/BS-DFT Calculations.结构化学.
MLA	Qu Yu-Hui,et al."Investigation of the Spin Crossover Complex [Fe(bapbpy)(NCS)(2)] in Its Low-spin and High-spin State by DFT/TD-DFT/BS-DFT Calculations".结构化学 (2013).