定量分子轨道视角下的硫属元素键。
A Quantitative Molecular Orbital Perspective of the Chalcogen Bond.
机构信息
Department of Theoretical Chemistry, Amsterdam Institute for Molecular and Life Sciences (AIMMS), Amsterdam Center for Multiscale Modeling (ACMM), Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV, Amsterdam, The Netherlands.
Department of Chemistry, Institute of Natural Sciences, Federal University of Lavras, CEP 37200-900, Lavras-MG, Brazil.
出版信息
ChemistryOpen. 2021 Apr;10(4):390. doi: 10.1002/open.202100066.
Invited for this month's cover are the groups of Prof. Dr. Teodorico C. Ramalho (Federal University of Lavras and University Hradec Kralove) and Prof. Dr. F. Matthias Bickelhaupt (Vrije Universiteit Amsterdam and Radboud University). The cover picture shows the key message of their work, that is, the covalency of the chalcogen bonds, in an elegantly simple and attractive manner. To that end, the chalcogen bonds are represented by schematic 3D structures of the bond donor D Ch and the bond acceptor A , and their attractive interaction in green. Then, a colorful molecular orbital (MO) diagram where the HOMO-LUMO mixing is represented by the mixing of red (HOMO) and blue (LUMO) into purple (MO) is presented. Read the full text of their Full Paper at 10.1002/open.202000323.
本月的封面邀请到了 Teodorico C. Ramalho 教授（拉夫拉斯联邦大学和赫拉德茨-克拉洛韦大学）和 F. Matthias Bickelhaupt 教授（阿姆斯特丹自由大学和拉德堡德大学）的团队。封面图片以优雅简洁的方式展示了他们工作的关键信息，即硫属元素键的共价性。为此，硫属元素键由键供体 D Ch 和键受体 A 的示意性 3D 结构以及它们之间的绿色吸引力相互作用表示。然后，呈现了一个彩色分子轨道（MO）图，其中 HOMO-LUMO 混合由红色（HOMO）和蓝色（LUMO）混合成紫色（MO）表示。在 10.1002/open.202000323 上阅读他们全文论文的全文。
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