The phenalenyl motf: A magnetic chameleon

被引：47

作者：

Cyranski, Michal K.

Havenith, Remco W. A.

Dobrowolski, Michal A.

Gray, Benjamin R.

Krygowski, Tadeusz M.

Fowler, Patrick W. ^{[1
]}

Jenneskens, Leonardus W.

机构：

[1] Univ Sheffield, Dept Chem, Sheffield S3 7HF, S Yorkshire, England

[2] Univ Warsaw, Dept Chem, PL-01093 Warsaw, Poland

[3] Univ Utrecht, Theoret Chem Grp, NL-3584 CH Utrecht, Netherlands

[4] Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England

来源：

CHEMISTRY-A EUROPEAN JOURNAL | 2007年 / 13卷 / 08期

关键词：

ab initio calculations; aromaticity; Huckel theory; phenalenes; ring currents;

D O I：

10.1002/chem.200601619

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The 12 pi cation (3) and 14 pi anion (4) derived from the phenalenyl radical (2) support diatropic ("aromatic") perimeter ring currents, but isoelectronic replacement of the central atom by either boron (5) or nitrogen (6) leads to paratropic ("antiaromatic") current; the ipsocentric approach to molecular magnetic response accounts for all four patterns in terms of competition between translationally and rotationally allowed virtual pi-pi* excitations.

引用

页码：2201 / 2207

页数：7

共 53 条

[1] Circuit resonance energy: A key quantity that links energetic and magnetic criteria of aromaticity [J].