量子化学研究自旋交叉配合物 [Fe(mbpzbpy)(NCS)2]。
Quantum-chemical investigation of the spin crossover complex [Fe(mbpzbpy)(NCS)2].
机构信息
School of Chemistry and Chemical Engineering, Shandong Institute of Light Industry, Shandong, Jinan 250353, PR China.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Sep;113:427-31. doi: 10.1016/j.saa.2013.04.115. Epub 2013 May 7.
PMID:23747384
Abstract
The geometries of the spin crossover complex [Fe(mbpzbpy)(NCS)2] were optimized by several density functionals and basis sets. In addition, the vibrational modes and IR spectra, excited states and UV/vis absorption spectra and spin splittings energies were also predicted by DFT/TD-DFT calculations.
摘要
通过几种密度泛函和基组对自旋交叉配合物[Fe(mbpzbpy)(NCS)2]的几何形状进行了优化。此外，还通过 DFT/TD-DFT 计算预测了振动模式和红外光谱、激发态和紫外/可见吸收光谱以及自旋分裂能。
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