The University of Manchester, Oxford Road, Manchester, M13 9PL, UK.
Dalton Trans. 2021 Mar 28;50(12):4390-4395. doi: 10.1039/d1dt00150g. Epub 2021 Mar 11.
Gold(i) bridged dimeric and trimeric structures of a ground state spin S = 1/2 heterometallic {CrNi} wheel have been prepared and studied by continuous wave (CW) and pulsed wave EPR spectrometry. The {CrNi} relaxation time constants (T and T) show rates matching well with previous observations. Four pulse Double Electron Resonance (DEER) studies suggest presence of more than one conformations. Small Angle X-ray Scattering (SAXS) in conjunction with Molecular Dynamic (MD) Simulations were performed to look at the possible conformations in solution. In line with DEER results, simulation data further indicated more flexible molecular geometry in solution than the one in solid state.
通过连续波（CW）和脉冲波电子顺磁共振波谱学研究了金（i）桥连的基态自旋 S = 1/2 异金属{CrNi}轮的二聚体和三聚体结构。{CrNi}弛豫时间常数（T 和 T）显示出与先前观察结果相匹配的速率。四脉冲双电子共振（DEER）研究表明存在多种构象。小角 X 射线散射（SAXS）与分子动力学（MD）模拟相结合，用于研究溶液中可能的构象。与 DEER 结果一致，模拟数据进一步表明，溶液中的分子几何形状比固态更灵活。
