The importance of selenium in biology, in organic catalysis, and green chemistry is well established. Selenoproteins, among which are ubiquitous Glutathione Peroxidases (GPx), play a key role in mitigating oxidative stress by reducing H₂O₂ and hydroperoxides using glutathione as a cofactor. Organoselenides, particularly diphenyl diselenide, in the presence of H₂O₂, are efficient and often green oxygen transfer agents in important organic reactions, such as Baeyer-Villiger oxidations of ketones/aldehydes, the conversion of alkenes into epoxides, and the oxidations of alcohols and nitrogen- containing compounds. NMR spectroscopy can facilitate the investigation of the properties of this element in a biological environment and the characterization of the peculiar species of its chemistry. In this short review, a brief overview of the experimental and computational ⁷⁷Se NMR-based techniques is outlined, with a particular focus on their applications to the study of biologically relevant organoselenium compounds and bio-mimetic systems. Experimental protocols, together with computational methods used in different contexts, are presented and their potential as efficient investigation tools is critically discussed. It emerges that while the ⁷⁷Se NMR measurement is a consolidated technique, no standard computational protocol is available to compute the shielding constant of the chalcogen nucleus with accuracy and the optimal approach combines molecular dynamics in solution and quantum chemistry calculations to take into account the conformational freedom.

硒在生物学，有机催化和绿色化学中的重要性已得到公认。硒蛋白是普遍存在的谷胱甘肽过氧化物酶（GPx），它通过使用谷胱甘肽作为辅因子减少H ₂ O ₂和氢过氧化物来减轻氧化应激起关键作用。在H ₂ O ₂存在下，有机硒化物，特别是二苯基二硒化物是重要的有机反应中有效的且通常是绿色的氧气转移剂，例如酮/醛的Baeyer-Villiger氧化，烯烃转化为环氧化物以及醇和含氮化合物的氧化。NMR光谱学可以促进对这种元素在生物环境中的性质的研究以及其化学独特性质的表征。在这篇简短的评论中，简要介绍了实验和计算⁷⁷概述了基于Se NMR的技术，特别关注其在生物学相关有机硒化合物和仿生系统研究中的应用。介绍了实验协议以及在不同环境中使用的计算方法，并对其作为有效调查工具的潜力进行了严格讨论。结果表明，尽管⁷⁷ Se NMR测量是一项综合技术，但尚无标准计算协议可准确计算硫族元素核的屏蔽常数，而最佳方法则将溶液中的分子动力学与量子化学计算结合起来考虑了构象。自由。