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).
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页码：702 / 704
页数：3
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