The hybrid DF/HF calculations for the NS, NO, NN and ONS bridged radicals

Autor:	M. Kaftory, A. Zakrassov
Rok vydání:	2003
Předmět:	Chemistry Radical Isotropy General Chemistry Hartree Electronic structure Fock space Molecular geometry Computational chemistry Materials Chemistry Physical chemistry Physics::Atomic Physics Hyperfine structure Basis set
Zdroj:	Crystal Engineering. 6:31-42
ISSN:	1463-0184
Popis:	The hybrid density functional/Hartree-Fock methods (DF/HF) UB3LYP and UB1LYP with 6–31 G(d) basis set have been applied to the atomic spin densities and isotropic hyperfine coupling constants (hfcc’s) calculations of the NS, ONS, NN and NO bridged radicals. The calculated hfcc’s are in a good agreement with the experimental values. The results are explained in terms of the molecular geometries and the influence of the substituents.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::13a210fc6c5afb9deff460777bf4f2c8 https://doi.org/10.1016/s1463-0184(03)00045-5 Zobrazit plný text záznamu Full Text from ScienceDirect