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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 para hydrogen (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：提出并通过实验验证了梭置的旋转动力学和化学动力学的一致理论描述并进行了可逆交换机的信号放大方法。 SABER是核磁共振（NMR）信号增强的有希望的方法，其利用从对氢气（其单次旋转状态的H _（2）分子）的强不热旋转顺序转移到瞬态有机金属中的基板复杂的。 SABER方法的一个很大的优点是基材获取强核自旋极化而不进行化学改性，因为它仅瞬时结合到复合物上。然而，由于同样的原因，由于旋转动力学与Sabre络合物的结合 - 解离反应相互作用，因此刀架的理论治疗符合困难。在这里，我们提出了一种定量模型，该模型考虑了Sabre复合物中的旋转演变和自由和绑定形式之间的基底交换。该模型允许计算对各种参数的基板自旋极化依赖性，例如外部磁场强度和复杂的关联 - 解除速率，并且能够模拟Sabre时间依赖性的实验数据。这项调查开辟了对Sabre过程的新见解，并且可以广泛地治疗更复杂的病例，例如由NMR脉冲促进的Saber。

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