Kondrashova Svetlana A, Latypov Shamil K
Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center of RAS, 420088 Kazan, Russia.
Molecules. 2024 Dec 23;29(24):6052. doi: 10.3390/molecules29246052.
In this study, comparative analysis of calculated and experimental C NMR shifts for a wide range of model platinum complexes showed that, on the whole, the theory reproduces the experimental data well. The chemical shifts of carbon atoms directly bonded to Pt can be calculated well only within the framework of the fully relativistic matrix Dirac-Kohn-Sham (mDKS) level ( = 0.9973, = 3.7 ppm); however, for carbon atoms not bonded to metal, a more simple, non-relativistic approach can be used. Effective locally dense basis set schemes were developed for practical applications. The efficiency of the protocol is demonstrated using the example of the isomeric structure determination in case of several possible coordination modes.
在本研究中，对一系列模型铂配合物的计算碳核磁共振（C NMR）位移与实验值进行的对比分析表明，总体而言，该理论能很好地重现实验数据。仅在完全相对论性矩阵狄拉克 - 科恩 - 沙姆（mDKS）水平（ = 0.9973， = 3.7 ppm）的框架内，才能较好地计算直接与铂键合的碳原子的化学位移；然而，对于未与金属键合的碳原子，可以使用更简单的非相对论方法。为实际应用开发了有效的局部密集基组方案。通过几个可能配位模式下异构体结构测定的例子展示了该方法的有效性。
