Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, Vrije Universiteit Amsterdam, De Boelelaan 1083, Amsterdam, 1081 HV, the Netherlands.
Dipartimento Di Scienze Chimiche, Università Studi Di Padova, via Marzolo 1, Padova, 35129, Italy.
J Comput Chem. 2016 Jul 5;37(18):1672-80. doi: 10.1002/jcc.24383. Epub 2016 Apr 19.
Selenium based diaryl dichalcogenides are compounds that are receiving attention in organic synthesis as eco-friendly oxidation agents as well as in pharmaceutical chemistry, where, together with tellurium-based derivatives, are appealing drugs mainly for their antioxidant properties. A benchmark study to establish optimal density functional theory (DFT) methods for the description of their molecular and electronic structure as well as for their energetics is presented here. Structural features, such as the orientation of the phenyl rings, as well as energetic aspects, i.e., the chalcogen-chalcogen bond strength, are discussed, with the aim of applying the novel insights to quantum mechanics-based investigations of their reactivity and to facilitate drug design. © 2016 Wiley Periodicals, Inc.
基于硒的二芳基二硫属元素化合物作为环保型氧化试剂，在有机合成和药物化学中受到关注，与基于碲的衍生物一起，主要因其抗氧化特性而成为有吸引力的药物。本文提出了一项基准研究，旨在为描述其分子和电子结构以及能量学建立最佳密度泛函理论（DFT）方法。讨论了结构特征，如苯基环的取向，以及能量方面，即硫属元素-硫属元素键的强度，旨在将新的见解应用于基于量子力学的反应性研究，并促进药物设计。© 2016 年 Wiley 期刊，公司。
