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Quantitative description of the SABRE process: rigorous consideration of spin dynamics and chemical exchange

机译：SABER过程的定量描述：对旋转动力学和化学交换的严格考虑

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摘要

A consistent theoretical description of the spin dynamics and chemical kinetics underlying the SABRE (Signal Amplification By Reversible Exchange) process is proposed and validated experimentally. SABRE is a promising method for Nuclear Magnetic Resonance (NMR) signal enhancement, which exploits the transfer of strong non-thermal spin order from parahydrogen (the H-2 molecule in its singlet spin state) to a substrate in a transient organometallic complex. A great advantage of the SABRE method is that the substrate acquires strong nuclear spin polarization without being modified chemically, as it is only transiently bound to the complex. However, for the same reason theoretical treatment of SABRE meets difficulties because of the interplay of the spin dynamics with the association-dissociation reactions of the SABRE complex. Here we propose a quantitative model, which takes into account both the spin evolution in the SABRE complex and the substrate exchange between the free and bound forms. The model allows for the calculation of the substrate spin polarization dependency on various parameters, such as the external magnetic field strength and complex association-dissocation rates, and enables the simulation of experimental data for the SABRE time dependence. This investigation opens new insights into the SABRE process and can be generalized to treat more complex cases, such as SABRE facilitated by NMR pulses.
机译：自旋动力学和SABER基本化学动力学的一致理论描述（信号放大到可逆交换）过程中提出并实验验证。 SABER是用于核磁共振（NMR）信号的增强，其利用强非热自旋顺序从仲氢在瞬态有机金属配合物的转移（在H-2分子在其单自旋状态）到基底上的有前途的方法。的SABER方法的一大优点是，该基底获得强大的核自旋极化而不被化学修饰的，因为它是唯一的瞬时结合于复合物。然而，对于SABER的同样的原因，理论处理满足，因为与SABER复杂的结合 - 解离反应的自旋动力学的相互作用的困难。在这里，我们提出了一个定量模型，考虑到无论是在SABER复杂自旋的演变和游离和结合形式之间基板更换。该模型允许各种参数，如外部磁场的强度和复杂的关联-解离速率基板自旋偏振依赖性的计算，并且使得用于SABER时间依赖性的实验数据的模拟。本次调查将打开新的见解SABER过程，可以推广到治疗更复杂的情况，如SABER促进通过NMR脉冲。

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