Configuration Interaction and the Woodward-Hoffmann Rules. 1. Electrocyclic Reactions

T. L. Welsher; W. A. Seitz; B. Yurke; R. A. Gonzales; F. A. Matsen

doi:10.1021/ja00468a002

Configuration Interaction and the Woodward-Hoffmann Rules. 1. Electrocyclic Reactions

T. L. Welsher
, W. A. Seitz
, B. Yurke
, R. A. Gonzales
, F. A. Matsen

Micron School of Materials Science and Engineering

University of Texas at Austin

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

14 Scopus citations

Abstract

The effect of configuration interaction on the orbital symmetry control of electrocyclic reactions is investigated using the Hueckel-Hubbard Hamiltonian with full CI. For thermal reactions and the reactions of triplets, CI does not strongly affect the qualitative predictions obtained from Hueckel configuration energies. For excited singlets the effect of CI is, in general, more complex, suggesting that the observed stereospecificity of these reactions may be due to factors other than orbital symmetry.

Original language	English
Pages (from-to)	8389-8391
Number of pages	3
Journal	Journal of the American Chemical Society
Volume	99
Issue number	26
DOIs	https://doi.org/10.1021/ja00468a002
State	Published - 1977

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title = "Configuration Interaction and the Woodward-Hoffmann Rules. 1. Electrocyclic Reactions",

abstract = "The effect of configuration interaction on the orbital symmetry control of electrocyclic reactions is investigated using the Hueckel-Hubbard Hamiltonian with full CI. For thermal reactions and the reactions of triplets, CI does not strongly affect the qualitative predictions obtained from Hueckel configuration energies. For excited singlets the effect of CI is, in general, more complex, suggesting that the observed stereospecificity of these reactions may be due to factors other than orbital symmetry.",

author = "Welsher, \{T. L.\} and Seitz, \{W. A.\} and B. Yurke and Gonzales, \{R. A.\} and Matsen, \{F. A.\}",

year = "1977",

doi = "10.1021/ja00468a002",

language = "English",

volume = "99",

pages = "8389--8391",

number = "26",

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TY - JOUR

T1 - Configuration Interaction and the Woodward-Hoffmann Rules. 1. Electrocyclic Reactions

AU - Welsher, T. L.

AU - Seitz, W. A.

AU - Yurke, B.

AU - Gonzales, R. A.

AU - Matsen, F. A.

PY - 1977

Y1 - 1977

N2 - The effect of configuration interaction on the orbital symmetry control of electrocyclic reactions is investigated using the Hueckel-Hubbard Hamiltonian with full CI. For thermal reactions and the reactions of triplets, CI does not strongly affect the qualitative predictions obtained from Hueckel configuration energies. For excited singlets the effect of CI is, in general, more complex, suggesting that the observed stereospecificity of these reactions may be due to factors other than orbital symmetry.

AB - The effect of configuration interaction on the orbital symmetry control of electrocyclic reactions is investigated using the Hueckel-Hubbard Hamiltonian with full CI. For thermal reactions and the reactions of triplets, CI does not strongly affect the qualitative predictions obtained from Hueckel configuration energies. For excited singlets the effect of CI is, in general, more complex, suggesting that the observed stereospecificity of these reactions may be due to factors other than orbital symmetry.

UR - https://www.scopus.com/pages/publications/3342883875

U2 - 10.1021/ja00468a002

DO - 10.1021/ja00468a002

M3 - Article

AN - SCOPUS:3342883875

SN - 0002-7863

VL - 99

SP - 8389

EP - 8391

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 26

ER -

Configuration Interaction and the Woodward-Hoffmann Rules. 1. Electrocyclic Reactions

Abstract

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