Spin-coupled descriptions of organic reactivity

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JournalINTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
DatePublished - Apr 2009
Issue number2
Volume28
Number of pages38
Pages (from-to)169-206
Original languageEnglish

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.

    Research areas

  • 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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