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Characterization and quantification of polyradical character

The decomposition of 〈͈Ŝ²〉 into atomic and diatomic contributions (local spin analysis) is used to detect and quantify the polyradical character of molecular systems. A model triradical system is studied in detail, and the local spin analysis is used to distinguish several patterns of local spin distributions and spin-spin interactions that can be found for different electronic states. How close a real molecular system is to an ideal system of k perfectly localized spin centers is utilized to define a measure of its k-radical character. The spin properties and triradical character of the lowest-lying electronic states of a number of all σ, all π, and σ-π organic triradicals are discussed in detail. The local spin contributions exhibit good correlation with experimental triradical stabilization energies

American Chemical Society (ACS)

Autor: Ramos-Cordoba, Eloy
Salvador Sedano, Pedro
Resum: The decomposition of 〈͈Ŝ²〉 into atomic and diatomic contributions (local spin analysis) is used to detect and quantify the polyradical character of molecular systems. A model triradical system is studied in detail, and the local spin analysis is used to distinguish several patterns of local spin distributions and spin-spin interactions that can be found for different electronic states. How close a real molecular system is to an ideal system of k perfectly localized spin centers is utilized to define a measure of its k-radical character. The spin properties and triradical character of the lowest-lying electronic states of a number of all σ, all π, and σ-π organic triradicals are discussed in detail. The local spin contributions exhibit good correlation with experimental triradical stabilization energies
Accés al document: http://hdl.handle.net/2072/249650
Llenguatge: eng
Editor: American Chemical Society (ACS)
Drets: Tots els drets reservats
Matèria: Química quàntica
Quantum chemistry
Spin (Física nuclear)
Nuclear spin
Polarització (Física nuclear)
Polarization (Nuclear physics)
Títol: Characterization and quantification of polyradical character
Tipus: info:eu-repo/semantics/article
Repositori: Recercat

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