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Quantum chemical calculations of 77Se and 125Te nuclear magnetic resonance spectral parameters and their structural applications
Magnetic Resonance in Chemistry ( IF 1.9 ) Pub Date : 2020-10-23 , DOI: 10.1002/mrc.5111 Irina L. Rusakova 1 , Yuriy Yu. Rusakov 1
Magnetic Resonance in Chemistry ( IF 1.9 ) Pub Date : 2020-10-23 , DOI: 10.1002/mrc.5111 Irina L. Rusakova 1 , Yuriy Yu. Rusakov 1
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An accurate quantum chemical (QC) modeling of 77Se and 125Te nuclear magnetic resonance (NMR) spectra is deeply involved in the NMR structural assignment for selenium and tellurium compounds that are of utmost importance both in organic and inorganic chemistry nowadays due to their huge application potential in many fields, like biology, medicine, and metallurgy. The main interest of this review is focused on the progress in QC computations of 77Se and 125Te NMR chemical shifts and indirect spin–spin coupling constants involving these nuclei. Different computational methodologies that have been used to simulate the NMR spectra of selenium and tellurium compounds since the middle of the 1990s are discussed with a strong emphasis on their accuracy. A special accent is placed on the calculations resorting to the relativistic methodologies, because taking into account the relativistic effects appreciably influences the precision of NMR calculations of selenium and, especially, tellurium compounds. Stereochemical applications of quantum chemical calculations of 77Se and 125Te NMR parameters are discussed so as to exemplify the importance of integrated approach of experimental and computational NMR techniques.
中文翻译：
77Se和125Te核磁共振谱参数的量子化学计算及其结构应用
硒和碲化合物的NMR结构分配与77 Se和125 Te核磁共振（NMR）光谱的精确量子化学（QC）建模密切相关，由于硒和碲化合物巨大，因此在当今的有机和无机化学中都极为重要在生物学，医学和冶金学等许多领域具有应用潜力。这篇综述的主要兴趣集中在77 Se和125的QC计算方面的进展Te NMR化学位移和涉及这些原子核的间接自旋-自旋偶合常数。自1990年代中期以来，已经讨论了用于模拟硒和碲化合物的NMR光谱的不同计算方法，并着重强调了它们的准确性。由于相对论效应的考虑会显着影响硒（尤其是碲化合物）的NMR计算精度，因此在采用相对论方法的计算中要特别强调。讨论了77 Se和125 Te NMR参数的量子化学计算的立体化学应用，以例证实验和计算NMR技术集成方法的重要性。
更新日期：2020-10-23
中文翻译：
77Se和125Te核磁共振谱参数的量子化学计算及其结构应用
硒和碲化合物的NMR结构分配与77 Se和125 Te核磁共振（NMR）光谱的精确量子化学（QC）建模密切相关，由于硒和碲化合物巨大，因此在当今的有机和无机化学中都极为重要在生物学，医学和冶金学等许多领域具有应用潜力。这篇综述的主要兴趣集中在77 Se和125的QC计算方面的进展Te NMR化学位移和涉及这些原子核的间接自旋-自旋偶合常数。自1990年代中期以来，已经讨论了用于模拟硒和碲化合物的NMR光谱的不同计算方法，并着重强调了它们的准确性。由于相对论效应的考虑会显着影响硒（尤其是碲化合物）的NMR计算精度，因此在采用相对论方法的计算中要特别强调。讨论了77 Se和125 Te NMR参数的量子化学计算的立体化学应用，以例证实验和计算NMR技术集成方法的重要性。
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