Graph-Theoretical Analysis of Tunneling Electron Transfer in Large Polycyclic Aromatic Hydrocarbon Networks

Hosoya, Haruo; Iwata, Sayaka; Murokoshi, Minako; Atsumi, Michiko

doi:10.1021/ci0000732

Cited by 3 publications

(1 citation statement)

References 16 publications

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“…A more detailed description of quantities like ( 4) is given in [15]. The studies [16][17][18] discuss the characteristic properties of π rs for describing πconjugated hydrocarbons. The quantities (similar to (3)) related to spin-spin interactions and their description in various π-electron quantum chemical models are explored in [19].…”

Section: Introductionmentioning

confidence: 99%

Electronic perturbation effects in the presence of electric field for π‐conjugated systems: An electron‐correlation study

Zakharov

Ivanov

Adamowicz

2020

Int J of Quantum Chemistry

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In this work the Coulson-Longuet-Higgins response function (atom-atomic polarizabilities) is employed to describe the transfer of an electron perturbation in π-conjugated systems in the presence of a static electric field. Computations are performed using different many-electron approaches to study the effect. An accurate account of the electron correlation is shown to plays a key role in the description of the interaction of a π-shell with the external electrostatic field. The study reveals that the Hückel theory widely used in calculations of electronperturbation transfer is not reliable even at the qualitative level to describe the effects studies in this work. However, the π-electron coupled cluster theory is proven capable of providing reliable electronic-structure (among them atom-atom polarizabilities and excitation energies) that agree with the results obtained with the π-electron full configuration-interaction approach. The calculations also show that these properties have a essentially non-linear character in terms of the strength of the applied electric field. The results obtained in the present work can provide useful information relevant to the application of π-conjugated systems in molecular electronics.

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Section: Introductionmentioning

confidence: 99%

Electronic perturbation effects in the presence of electric field for π‐conjugated systems: An electron‐correlation study

Zakharov

Ivanov

Adamowicz

2020

Int J of Quantum Chemistry

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ChemInform Abstract: Graph‐Theoretical Analysis of Tunneling Electron Transfer in Large Polycyclic Aromatic Hydrocarbon Networks.

et al. 2001

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From How to Why. Graph-Theoretical Verification of Quantum-Mechanical Aspects of π-Electron Behaviors in Conjugated Systems

Hosoya¹

2003

Bulletin of the Chemical Society of Japan

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A number of empirically known rules of the π-electronic stability of conjugated hydrocarbon molecules caused by their topological structure were analyzed for the first time systematically with the graph-theoretical molecular orbital theory developed by the author’s group. The main tool in this analysis is the topological index (or Z index) proposed by the present author for characterizing the topological nature of the structural formula of a hydrocarbon molecule, coupled with the perturbation theory of the Hückel molecular orbital method proposed by Coulson and Longuet-Higgins. A mathematical foundation was given to the global quantum-mechanical aspects of π-electron behaviors in conjugated systems and also to the diagrammatic recipe of the classical organic electron theory proposed by Robinson and Ingold. Through this analysis the specific “How” obtained by quantum chemical calculations is now explained by mathematically reasonable “Why”.

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Graph-Theoretical Analysis of Tunneling Electron Transfer in Large Polycyclic Aromatic Hydrocarbon Networks

Cited by 3 publications

References 16 publications

Electronic perturbation effects in the presence of electric field for π‐conjugated systems: An electron‐correlation study

Electronic perturbation effects in the presence of electric field for π‐conjugated systems: An electron‐correlation study

ChemInform Abstract: Graph‐Theoretical Analysis of Tunneling Electron Transfer in Large Polycyclic Aromatic Hydrocarbon Networks.

From How to Why. Graph-Theoretical Verification of Quantum-Mechanical Aspects of π-Electron Behaviors in Conjugated Systems

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