Title:
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Characterization and quantification of polyradical character
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Author:
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Ramos-Cordoba, Eloy; Salvador Sedano, Pedro
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Abstract:
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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 |
Subject(s):
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-Química quàntica -Quantum chemistry -Spin (Física nuclear) -Nuclear spin -Polarització (Física nuclear) -Polarization (Nuclear physics) |
Rights:
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Tots els drets reservats
info:eu-repo/semantics/closedAccess |
Document type:
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Article Article - Published version |
Published by:
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American Chemical Society (ACS)
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