DUGi

Characterization and quantification of polyradical character

http://dugi.udg.edu/item/http:@@@@hdl.handle.net@@10256@@10335

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

Financial help has been furnished by the Spanish MICINN Projects No. CTQ2011-23441/BQU. Financial support from MICINN and the FEDER fund (European Fund for Regional Development) was also provided by grant UNG108-4E-003. Financial support from the Generalitat de Catalunya (SGR528 and Xarxa de Referencia en Quimica Teorica i Computacional) is also acknowledged. E.R-C. acknowledges support from the Spanish FPU program (Grant No. AP2008-01231) and from the EU under a Marie Curie Career Integration grant (PCI09-GA-2011-294240)

info:eu-repo/grantAgreement/MICINN//CTQ2011-23441/ES/NUEVOS ENFOQUES PARA EL ESTUDIO COMPUTACIONAL DE BIOMOLECULAS, INTERACCIONES DE ESPIN EN AGREGADOS METALICOS Y SISTEMAS MOLECULARES DE ALMACENAMIENTO DE HIDROGENO/

American Chemical Society (ACS)