Writing with ring currents: selectively hydrogenated polycyclic aromatics as finite models of graphene and graphane
Alternating partial hydrogenation of the interior region of a polycyclic aromatic hydrocarbon gives a finite model system representing systems on the pathway from graphene to the graphane modification of the graphene sheet. Calculations at the DFT and coupled HartreeFock levels confirm that sp cycl... Full description
Journal Title:  Proceedings. Mathematical physical, and engineering sciences, 08 March 2014, Vol.470(2163), pp.20130617 
Main Author:  Fowler, Patrick W 
Other Authors:  Gibson, Christopher M , Bean, David E 
Format:  Electronic Article 
Language: 
English 
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ID:  ISSN: 13645021 ; PMID: 24611026 Version:1 
Link:  http://pubmed.gov/24611026 
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title:  Writing with ring currents: selectively hydrogenated polycyclic aromatics as finite models of graphene and graphane 
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ispartof:  Proceedings. Mathematical, physical, and engineering sciences, 08 March 2014, Vol.470(2163), pp.20130617 
description:  Alternating partial hydrogenation of the interior region of a polycyclic aromatic hydrocarbon gives a finite model system representing systems on the pathway from graphene to the graphane modification of the graphene sheet. Calculations at the DFT and coupled HartreeFock levels confirm that sp cycles of bare carbon centres isolated by selective hydrogenation retain the essentially planar geometry and electron delocalization of the annulene that they mimic. Delocalization is diagnosed by the presence of ring currents, as detected by ipsocentric calculation and visualization of the current density induced in the system by a perpendicular external magnetic field. These induced 'ring' currents have essentially the same sense, strength and orbital origin as in the free hydrocarbon. Subjected to the important experimental proviso of the need for atomicscale control of hydrogenation, this finding predicts the possibility of writing single, multiple and concentric diatropic and/or paratropic... 
language:  eng 
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identifier:  ISSN: 13645021 ; PMID: 24611026 Version:1 
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