The phenalenyl motif: A magnetic chameleon

Michał K. Cyrański; Remco W.A. Havenith; Michał A. Dobrowolski; Benjamin R. Gray; Tadeusz M. Krygowski; Patrick W. Fowler; Leonardus W. Jenneskens

doi:10.1002/chem.200601619

The phenalenyl motif: A magnetic chameleon

Michał K. Cyrański, Remco W.A. Havenith, Michał A. Dobrowolski, Benjamin R. Gray, Tadeusz M. Krygowski, Patrick W. Fowler^*, Leonardus W. Jenneskens

^*Corresponding author for this work

Research output: Contribution to journal › Article › Academic › peer-review

49 Citations (Scopus)

Abstract

The 12π cation (3) and 14π 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 π-π* excitations.

Original language	English
Pages (from-to)	2201-2207
Number of pages	7
Journal	Chemistry - A European Journal
Volume	13
Issue number	8
DOIs	https://doi.org/10.1002/chem.200601619
Publication status	Published - 2007
Externally published	Yes

Keywords

Ab initio calculations
Aromaticity
Huckel theory
Phenalenes
Ring currents

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title = "The phenalenyl motif: A magnetic chameleon",

abstract = "The 12π cation (3) and 14π 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 π-π* excitations.",

keywords = "Ab initio calculations, Aromaticity, Huckel theory, Phenalenes, Ring currents",

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language = "English",

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T2 - A magnetic chameleon

AU - Cyrański, Michał K.

AU - Havenith, Remco W.A.

AU - Dobrowolski, Michał A.

AU - Gray, Benjamin R.

AU - Krygowski, Tadeusz M.

AU - Fowler, Patrick W.

AU - Jenneskens, Leonardus W.

PY - 2007

Y1 - 2007

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AB - The 12π cation (3) and 14π 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 π-π* excitations.

KW - Ab initio calculations

KW - Aromaticity

KW - Huckel theory

KW - Phenalenes

KW - Ring currents

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DO - 10.1002/chem.200601619

M3 - Article

AN - SCOPUS:34247131621

SN - 0947-6539

VL - 13

SP - 2201

EP - 2207

JO - Chemistry - A European Journal

JF - Chemistry - A European Journal

IS - 8

ER -

The phenalenyl motif: A magnetic chameleon

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Keywords

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