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Data From: Chemical Bonding Analysis Of Excited States Using The Adaptive Natural Density Partitioning Method, Alexander I. Boldyrev, Nikolay Tkachenko
Data From: Chemical Bonding Analysis Of Excited States Using The Adaptive Natural Density Partitioning Method, Alexander I. Boldyrev, Nikolay Tkachenko
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A novel approach to chemical bond analysis for excited states has been developed. Using an extended adaptive natural density partitioning method (AdNDP) as implemented in AdNDP 2.0 code, we obtained chemically intuitive bonding patterns for the excited states of H2O, B5+, and C2H4+ molecules. The deformation pathway in the excited states could be easily predicted based on the analysis of the chemical bond pattern. We expect that this new method of chemical bonding analysis would be very helpful for photochemistry, photoelectron spectroscopy, electron spectroscopy and other chemical applications that involved excited states.
Data From: [Sn8]6−-Bridged Mixed-Valence Zni/Znii In {[K2znsn8(Znmes)]2}4− Inverse Sandwich-Type Cluster Supported By A Zni−Zni Bond, Alexander I. Boldyrev, Nikolay Tkachenko
Data From: [Sn8]6−-Bridged Mixed-Valence Zni/Znii In {[K2znsn8(Znmes)]2}4− Inverse Sandwich-Type Cluster Supported By A Zni−Zni Bond, Alexander I. Boldyrev, Nikolay Tkachenko
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Since [Sn8]6− was discovered from the solid-state phase in 2000, its solution chemistry has been elusive due to the high charges and chemical activity. Herein, we report the synthesis and characterization of an inverse sandwich-type cluster dimer {[K2ZnSn8(ZnMes)]2}4− (1 a), in which the highly charged [Sn8]6− is captured by mixed-valence ZnI/ZnII to form the dimer {closo-[Zn2Sn8]}2 moieties bridged by a Zn-Zn bond. Such Zn-Sn cluster not only exhibits a novel example of mixed-valence ZnI/ZnII for stabilizing highly active anion species, but also indicates the [Sn8]6− cluster can act as a novel bridging ligand, like arene, with a η4:η4-fashion. Theoretical calculations …