The Diatropic σ Ring Currents of [π2s + π2s + π2s] Pericyclic Transition States

R.W.A. Havenith; L.W. Jenneskens; P.W. Fowler; E. Steiner

The Diatropic σ Ring Currents of [π2s + π2s + π2s] Pericyclic Transition States

R.W.A. Havenith
, L.W. Jenneskens
, P.W. Fowler
, E. Steiner

Dept of Chemistry

extern

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

Abstract

Ab initio current-density maps for the (4n + 2)-electron transition states of two thermally allowed [π2s + π2s + π2s] trimerisations, of ethyne to benzene (1), and of ethene to cyclohexane (2), show that both support σ diatropic ring currents, dominated by four-electron σ → σ* virtual excitation of HOMO electrons.

Original language	English
Pages (from-to)	748-749
Number of pages	2
Journal	Chemical Communications
Publication status	Published - 2003

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@article{8e2afe0da4784959a01b113383f75c18,

title = "The Diatropic σ Ring Currents of [π2s + π2s + π2s] Pericyclic Transition States",

abstract = "Ab initio current-density maps for the (4n + 2)-electron transition states of two thermally allowed [π2s + π2s + π2s] trimerisations, of ethyne to benzene (1), and of ethene to cyclohexane (2), show that both support σ diatropic ring currents, dominated by four-electron σ → σ* virtual excitation of HOMO electrons.",

author = "R.W.A. Havenith and L.W. Jenneskens and P.W. Fowler and E. Steiner",

year = "2003",

language = "English",

pages = "748--749",

journal = "Chemical Communications",

issn = "1359-7345",

publisher = "Royal Society of Chemistry",

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TY - JOUR

T1 - The Diatropic σ Ring Currents of [π2s + π2s + π2s] Pericyclic Transition States

AU - Havenith, R.W.A.

AU - Jenneskens, L.W.

AU - Fowler, P.W.

AU - Steiner, E.

PY - 2003

Y1 - 2003

N2 - Ab initio current-density maps for the (4n + 2)-electron transition states of two thermally allowed [π2s + π2s + π2s] trimerisations, of ethyne to benzene (1), and of ethene to cyclohexane (2), show that both support σ diatropic ring currents, dominated by four-electron σ → σ* virtual excitation of HOMO electrons.

AB - Ab initio current-density maps for the (4n + 2)-electron transition states of two thermally allowed [π2s + π2s + π2s] trimerisations, of ethyne to benzene (1), and of ethene to cyclohexane (2), show that both support σ diatropic ring currents, dominated by four-electron σ → σ* virtual excitation of HOMO electrons.

M3 - Article

SN - 1359-7345

SP - 748

EP - 749

JO - Chemical Communications

JF - Chemical Communications

ER -

The Diatropic σ Ring Currents of [π2s + π2s + π2s] Pericyclic Transition States

Abstract

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