Antiaromatic holes in graphene and related graphite defects

被引：25

作者：

Dias, Jerry Ray ^{[1
]}

Aihara, Jun-ichi ^{[2
]}

机构：

[1] Univ Missouri, Dept Chem, Kansas City, MO 64110 USA

[2] Shizuoka Univ, Dept Chem, Fac Sci, Shizuoka 4228529, Japan

来源：

MOLECULAR PHYSICS | 2009年 / 107卷 / 01期

关键词：

coronoid and circulene hydrocarbons; MO calculations; topological resonance energy; graphene defects; circumscribing; polycyclic hydrocarbons; POLYCYCLIC AROMATIC-HYDROCARBONS; ULTIMATE LARGE HYDROCARBON; SUPER-RING MOLECULE; ENERGY-SPECTRA; 2-D GRAPHITE; ENUMERATION; BENZENOIDS; SYSTEMS; STATE;

D O I：

10.1080/00268970902724948

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

New examples of polycyclic alternant hydrocarbon (PAH) series having doubly degenerate zero eigenvalues (NBMOs) are presented and their electronic and topological characteristics studied. The lowest singlet-states of these PAHs have exceptionally large macrocyclic antiaromatic contributions. Antiaromatic holes in graphene cones and saddles are defined as those holes with inner perimeters corresponding to 4annulene-, 8annulene-, and 12annulene-shaped polygons in which the corresponding molecule has doubly degenerate zero eigenvalues.

引用

页码：71 / 80

页数：10

共 27 条

[1] NON-SUPERAROMATIC REFERENCE DEFINED BY GRAPH-THEORY FOR A SUPER-RING MOLECULE [J].

AIHARA, J .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1995, 91 (02) :237-239

[2] A simple method for estimating the superaromatic stabilization energy of a super-ring molecule [J].

Aihara, Jun-ichi .

JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (18) :4382-4385

[3] QUANTUM ORGANIC PHOTOCHEMISTRY .2. RESONANCE AND AROMATICITY IN LOWEST PI-3-PI] STATE OF CYCLIC HYDROCARBONS [J].

BAIRD, NC .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (14) :4941-&

[4] GRAPHITIC CONES [J].

BALABAN, AT ;

KLEIN, DJ ;

LIU, X .

CARBON, 1994, 32 (02) :357-359

[5] Fusenes and benzenoids with perfect matchings [J].

Brinkmann, Gunnar ;

Grothaus, Christian ;

Gutman, Ivan .

JOURNAL OF MATHEMATICAL CHEMISTRY, 2007, 42 (04) :909-924

[6] MP2 and DFT calculations on circulenes and an attempt to prepare the second lowest benzolog, [4]Circulene [J].

Christoph, Hilmar ;

Grunenberg, Joerg ;

Hopf, Henning ;

Dix, Ina ;

Jones, Peter G. ;

Scholtissek, Martin ;

Maier, Guenther .

CHEMISTRY-A EUROPEAN JOURNAL, 2008, 14 (18) :5604-5616

[7]

Dias J.R, 1993, MOL ORBITAL CALCULAT, P14

[8] Isomer enumeration of practical benzenoids [J].

Dias, Jerry Ray .

JOURNAL OF MATHEMATICAL CHEMISTRY, 2008, 44 (03) :711-724

[9] Structure and Electronic Characteristics of Coronoid Polycyclic Aromatic Hydrocarbons as Potential Models of Graphite Layers with Hole Defects [J].

Dias, Jerry Ray .

JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (47) :12281-12292

[10] SERIES OF FLUORENOID FLUORANTHENOID HYDROCARBONS HAVING A CONSTANT NUMBER OF ISOMERS [J].

DIAS, JR .

CHEMICAL PHYSICS LETTERS, 1991, 185 (1-2) :10-15

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