Spin-coupled descriptions of organic reactivity

David L. Cooper; Peter B. Karadakov

doi:10.1080/01442350902996092

Spin-coupled descriptions of organic reactivity

David L. Cooper, Peter B. Karadakov

Chemistry

Research output: Contribution to journal › Review article › peer-review

Abstract

We survey the highly visual models of correlated electronic structure provided by spin-coupled (SC) theory for the bond-breaking and bond-formation processes along the minimum energy paths in chemical reactions. Given that SC theory uses the most general wave function based on a single orbital product, it arguably represents the highest level of theory at which one can obtain directly such orbital models. The results provide highly visual insights into the electronic rearrangements occurring in a wide range of organic chemical reactions.

Original language	English
Pages (from-to)	169-206
Number of pages	38
Journal	INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
Volume	28
Issue number	2
DOIs	https://doi.org/10.1080/01442350902996092
Publication status	Published - Apr 2009

Keywords

spin-coupled theory
organic reactions
modern valence bond
cycloaddition
spin functions
VALENCE-BOND DESCRIPTION
CHEMICAL-REACTION MECHANISMS
DIELS-ALDER REACTION
CASSCF WAVE-FUNCTIONS
ELECTRONIC-STRUCTURE
1,3-DIPOLAR CYCLOADDITION
FULMINIC ACID
TRANSITION STRUCTURES
BENZENE MOLECULE
QUANTUM THEORY

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10.1080/01442350902996092

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abstract = "We survey the highly visual models of correlated electronic structure provided by spin-coupled (SC) theory for the bond-breaking and bond-formation processes along the minimum energy paths in chemical reactions. Given that SC theory uses the most general wave function based on a single orbital product, it arguably represents the highest level of theory at which one can obtain directly such orbital models. The results provide highly visual insights into the electronic rearrangements occurring in a wide range of organic chemical reactions.",

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AU - Karadakov, Peter B.

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AB - We survey the highly visual models of correlated electronic structure provided by spin-coupled (SC) theory for the bond-breaking and bond-formation processes along the minimum energy paths in chemical reactions. Given that SC theory uses the most general wave function based on a single orbital product, it arguably represents the highest level of theory at which one can obtain directly such orbital models. The results provide highly visual insights into the electronic rearrangements occurring in a wide range of organic chemical reactions.

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KW - organic reactions

KW - modern valence bond

KW - cycloaddition

KW - spin functions

KW - VALENCE-BOND DESCRIPTION

KW - CHEMICAL-REACTION MECHANISMS

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KW - CASSCF WAVE-FUNCTIONS

KW - ELECTRONIC-STRUCTURE

KW - 1,3-DIPOLAR CYCLOADDITION

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KW - TRANSITION STRUCTURES

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JO - INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

JF - INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

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Spin-coupled descriptions of organic reactivity

Abstract

Keywords

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