Carbon-rich bridgesThree-center modelA simple orbital approach is presented to treat electron transfer in mixed valence compounds with either organometallic (M(dppe)2Cl, M(dppe)Cp) or organic sites (triarylamine) and various bridges or spacers in particular carbon-rich ones. The orbital approach ...
The affinity and work function of semiconductors can be calculated from atomic orbital energies for symmetrically bonded atoms, without the need for an explicit surface dipole term. H and O create surface dipoles because of their low bonding symmetries. The low affinity of diamond arises primarily ...
Ab initio molecular orbital study of substituent effects in Vaska type complexes (trans-IrL2(CO)X): Electron affinities, ionization potentials, carbonyl st... Ab initio electronic structure calculations are used to study substituent effects in Vaska-type complexes, trans-IrL{sub 2}(CO)X (1-X)...
shorthand notation and orbital diagrams. Electron Configuration Notation Electron Configuration for carbon is ___ The number indicates the ___ (called the ___) A letter indicates the ___ A superscript indicates the _
Previous theoretical estimates of the coupling between an electron in a carbon 2p π orbital and a β-proton, as in the ethyl radical, have been based on an incorrect model of hyperconjugation. A correct model is proposed and the various contributions to the anisotropic coupling are discussed. ...
This t2g state is built up from the linear combination of sp3 hybrid valence orbitals of carbon atoms. Adamantane, as a single cage of diamond, forms very similar triple-degenerate HOMO orbital with a correspondence of Oh:t2g-Td:t2. Diamantane with two diamond cages forms a lower symmetry...
. In the series of all-carbon aromatic compounds, no example of a benzene tetraanion, which is theoretically a 6C, 10π-electron aromatic system, has been reported although heteroatom analogues of such a system, known as ‘electron-rich aromatics’, have been studied in detail for a long ...
Ab initio molecular orbital studies of possibility the ferromagnetic ordering in the isoelectron-substituted ferrocarbon modifications 来自 掌桥科研 喜欢 0 阅读量: 21 作者:KV Bozhenko,AA Ovchinnikov 摘要: For investigation of possibility the ferromagnetic ordering in some isoelectron-substituted ferro...
The results obtained indicate a major or complete breakdown of the orbital picture of ionization extending down into the outer-valence energies for the largest chains (12.4 eV for C 9 ). Cumulenic carbon chains represent the only case reported so far where outer-valence ionization lines of π ...
Thus, as the effective valence electron charge around a given atom changes by the amount Δq, the potential of all core electrons of this atom changes by Δq/(4πε0r), where r is the radius of the valence electron orbital, and the core level binding energies change correspondingly. ...