Determination of the molecular structure of the short-lived light-induced high-spin state in the spin-crossover compound [Fe(6-mepy)(3)tren](PF6)(2)

作者：Chakraborty Pradip; Tissot Antoine; Peterhans Lisa; Guenee Laure; Besnard Celine; Pattison Philip; Hauser Andreas^*

来源：Physical Review B, 2013, 87(21): 214306.

DOI：10.1103/PhysRevB.87.214306

In the spin-crossover compound [Fe(6-mepy)(3)tren](PF6)(2), (6-mepy)(3)tren=tris{4-[(6-methyl)-2-pyridyl]-3-aza-butenyl}amine, the high-spin state can be populated as a metastable state below the thermal transition temperature via irradiation into the metal to the ligand charge-transfer absorption band of the low-spin species. At 10 K, the lifetime of thismetastable state is only 1 s. Despite this, it is possible to determine an accurate excited state structure by following the evolution of relevant structural parameters by synchrotron x-ray diffraction under continuous irradiation with increasing intensity. The difference in metal-ligand bond length between the high-spin and the low-spin states is found to be 0.192 angstrom, obtained from an analysis of the experimental data using the mean-field approximation to model cooperative effects.

• 出版日期2013-6-26