Investigation of the Spin Crossover Complex [Fe(bapbpy)(NCS)_2 ] in Its Low-spin and Highspin State by DFT/TD-DFT/BS-DFT Calculations |
| |
作者姓名: | 曲玉辉 黎乐民 |
| |
作者单位: | School of Chemistry and Chemical Engineering,Shandong Institute of Light Industry;College of Chemistry and Molecular Engineering, Peking University;College of Chemistry and Molecular Engineering,Peking University; |
| |
基金项目: | Supported by the Natural Science Foundation of Shandong Province(No.Y2006B43) |
| |
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.
|
关 键 词: | 自旋交叉配合物 TD-DFT DFT计算 对称性破损方法 可见吸收光谱 反铁磁性 DFT方法 磁性质 |
本文献已被 维普 等数据库收录! |
|