Ítem
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Ramos-Cordoba, Eloy
Salvador Sedano, Pedro |
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| 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 | |
| http://hdl.handle.net/2072/249650 | |
| eng | |
| American Chemical Society (ACS) | |
| Tots els drets reservats | |
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Química quàntica
Quantum chemistry Spin (Física nuclear) Nuclear spin Polarització (Física nuclear) Polarization (Nuclear physics) |
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| Characterization and quantification of polyradical character | |
| info:eu-repo/semantics/article | |
| Recercat |
