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The "anthracene problem": closed-form conjugated-circuit models of ring currents in linear polyacenes

Conjugated-circuit models for induced π ring currents differ in the types of circuit that they include and the weights attached to them. Choice of circuits for general π systems can be expressed compactly in terms of matchings of the circuit-deleted molecular graph. Variants of the conjugated-circui... Full description

Journal Title: The journal of physical chemistry. A 17 November 2011, Vol.115(45), pp.13191-200
Main Author: Fowler, Patrick W
Other Authors: Myrvold, Wendy
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: E-ISSN: 1520-5215 ; PMID: 21866980 Version:1 ; DOI: 10.1021/jp206548t
Link: http://pubmed.gov/21866980
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recordid: medline21866980
title: The "anthracene problem": closed-form conjugated-circuit models of ring currents in linear polyacenes
format: Article
creator:
  • Fowler, Patrick W
  • Myrvold, Wendy
subjects:
  • Quantum Theory
  • Polycyclic Aromatic Hydrocarbons -- Chemistry
ispartof: The journal of physical chemistry. A, 17 November 2011, Vol.115(45), pp.13191-200
description: Conjugated-circuit models for induced π ring currents differ in the types of circuit that they include and the weights attached to them. Choice of circuits for general π systems can be expressed compactly in terms of matchings of the circuit-deleted molecular graph. Variants of the conjugated-circuit model for induced π currents are shown to have simple closed-form solutions for linear polyacenes. Despite differing assumptions about the effect of cycle area, all the models predict the most intense perimeter current in the central rings, in general agreement with ab initio current-density maps. All tend to overestimate the rate of increase with N of the central ring current for the [N]polyacene, in comparison with molecular-orbital treatments using ipsocentric ab initio, pseudo-π, and Hückel-London approaches.
language: eng
source:
identifier: E-ISSN: 1520-5215 ; PMID: 21866980 Version:1 ; DOI: 10.1021/jp206548t
fulltext: fulltext
issn:
  • 15205215
  • 1520-5215
url: Link


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descriptionConjugated-circuit models for induced π ring currents differ in the types of circuit that they include and the weights attached to them. Choice of circuits for general π systems can be expressed compactly in terms of matchings of the circuit-deleted molecular graph. Variants of the conjugated-circuit model for induced π currents are shown to have simple closed-form solutions for linear polyacenes. Despite differing assumptions about the effect of cycle area, all the models predict the most intense perimeter current in the central rings, in general agreement with ab initio current-density maps. All tend to overestimate the rate of increase with N of the central ring current for the [N]polyacene, in comparison with molecular-orbital treatments using ipsocentric ab initio, pseudo-π, and Hückel-London approaches.
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abstractConjugated-circuit models for induced π ring currents differ in the types of circuit that they include and the weights attached to them. Choice of circuits for general π systems can be expressed compactly in terms of matchings of the circuit-deleted molecular graph. Variants of the conjugated-circuit model for induced π currents are shown to have simple closed-form solutions for linear polyacenes. Despite differing assumptions about the effect of cycle area, all the models predict the most intense perimeter current in the central rings, in general agreement with ab initio current-density maps. All tend to overestimate the rate of increase with N of the central ring current for the [N]polyacene, in comparison with molecular-orbital treatments using ipsocentric ab initio, pseudo-π, and Hückel-London approaches.
doi10.1021/jp206548t
pmid21866980
date2011-11-17