Interplay of intrinsic and environmental effects on the magnetic properties of free radicals issuing from H-atom addition to cytosine.
J Am Chem Soc
; 123(29): 7113-7, 2001 Jul 25.
Article
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| MEDLINE
| ID: mdl-11459491
ABSTRACT
Possible radical reaction products issuing from H-atom addition to cytosine have been characterized and analyzed by means of a comprehensive quantum mechanical approach including density functional computations (B3LYP), together with simulation of the solvent by the polarizable continuum model (PCM), and averaging of spectroscopic properties over the most important vibrational motions. The hyperfine couplings of the semirigid 5,6-dihydrocytos-6yl radical computed at the optimized geometry are in good agreement with their experimental counterparts. On the other hand, vibrational averaging is mandatory for obtaining an effectively planar structure for the 5,6-dihydrocytos-5yl radical with the consequent equivalence of beta-hydrogens. Finally, only proper consideration of environmental effects restores the agreement between computed and experimental couplings for the base anion protonated at N3.
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Colección:
01-internacional
Base de datos:
MEDLINE
Asunto principal:
Citosina
Idioma:
En
Revista:
J Am Chem Soc
Año:
2001
Tipo del documento:
Article
País de afiliación:
Italia