期刊
JOURNAL OF MATHEMATICAL CHEMISTRY
卷 49, 期 2, 页码 546-561出版社
SPRINGER
DOI: 10.1007/s10910-010-9761-8
关键词
Chemical bonds; Bonding mechanisms; Entropic bond indices; Information theory; Orbital bridges; Pi-electron systems; Propellanes; Through-bridge interactions; Through-space bonds; Wiberg bond-orders
The indirect components of chemical interactions between atomic orbitals are explored within the Orbital Communication Theory of the chemical bond. The conditional probabilities for such through-bridge probability propagation and the associated entropy/information measures of the bond covalency are examined. The illustrative example of the bridge components of the chemical bonds between bridgehead carbons in small propellanes is discussed using the hybrid-orbital model. The bridge pi-bonds in benzene and butadiene from the inter-orbital communications involving the single intermediate atomic orbitals are probed within the Huckel description and selected higher-orders of orbital bridges, involving several orbital intermediaries, are investigated.
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