Exploration of Isomers of Benzene by GRRM/SCC-DFTB

被引：12

作者：

Tokoyama, Hiroaki ^{[1
]}

Yamakado, Hideo ^{[2
]}

Maeda, Satoshi ^{[3
]}

Ohno, Koichi ^{[4
,5
]}

机构：

[1] Wakayama Univ, Grad Sch Syst Engn, Wakayama 6408510, Japan

[2] Wakayama Univ, Fac Syst Engn, Wakayama 6408510, Japan

[3] Hokkaido Univ, Fac Sci, Kita Ku, Sapporo, Hokkaido 0600810, Japan

[4] Inst Quantum Chem Explorat, Minato Ku, Tokyo 1080022, Japan

[5] Tohoku Univ, Grad Sch Sci, Aoba Ku, Sendai, Miyagi 9808578, Japan

来源：

CHEMISTRY LETTERS | 2014年 / 43卷 / 05期

基金：

日本学术振兴会;

关键词：

TOPOLOGICAL INDEX; ENERGY; REARRANGEMENT; CHEMISTRY; PATHWAYS; CLUSTERS;

D O I：

10.1246/cl.140024

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Huge numbers of structures, 7000 isomers and 26229 transition structures, have been searched for C6H6 in quantum chemical calculations by using a GRRM/SCC-DFTB program. The stability of benzene is outstanding. At B3LYP/6-311G(d,p) level, no isomers are found in a wide energy range of 260 kJ mol(-1) above the energy of benzene, except for fulvene at 148 kJ mol(-1). Other isomers are distributed between 260-1250 kJ mol(-1). Thirty experimentally known isomers are found in the energy range below ca. 600 kJ mol(-1).

引用

页码：702 / 704

页数：3

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