Supporting Information for: Spectroscopic and Computational Studies on the Rearrangement of Ionized [1.1.1]Propellane and Some of its Valence Isomers: The Key Role of Vibronic Coupling
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منابع مشابه
Spectroscopic and computational studies on the rearrangement of ionized [1.1.1]propellane and some of its valence isomers: the key role of vibronic coupling.
The [1.1.1]propellane radical cation 1(•+), generated by radiolytic oxidation of the parent compound in argon and Freon matrices at low temperatures, undergoes a spontaneous rearrangement to form the distonic 1,1-dimethyleneallene (or 2-vinylideneallyl) radical cation 3(•+) consisting of an allyl radical substituted at the 2-position by a vinyl cation. In similar matrix studies, it is found tha...
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Infrared (IR) and ultraviolet (UV) spectroscopic analysis of eight structural isomers of C20 carbon nanostructures, i.e. ring, tadpole, bow-tie, dumb-bell, spiro, propellane, bowl and cage, were performed at different levels of theory including semi-empirical (AM1 and PM3), Hartree-Fock (HF/6-31++G, 6-31++G**) and density functional theory (B3LYP/6-31++G, 6-31++G**). A broad range of IR spectra...
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Design of some crystal and quasicrystal networks, based on rhombellane tiling,is presented. [1,1,1]Propellane,is a synthesized organic molecule; its hydrogenated form, the bicyclo[1.1.1]pentane,may be represented by the complete bipartite graph K2,3 which is the smallest rhombellane. Topology of translational and radial structures involving rhombellanes is described in terms of vertex symbol, c...
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متن کاملTheoretical and (e,2e) Experimental Investigation into the Complete Valence Electronic Structure of [1.1.1]Propellane
An electronic structural study of the complete valence shell of [1.1.1]propellane is reported. Binding energy spectra were measured in the energy regime of 3.5-46.5 eV over a range of different target electron momenta, so that momentum distributions (MDs) could be determined for each ion state. Each experimental electron momentum distribution is compared with those calculated in the plane wave ...
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تاریخ انتشار 2011