The analysis of the electronic spectra of adenosylcobalamin AdoCbl and its derivative in which the trans axial base was replaced by a water molecule AdoCbi–H2O has been performed by means of time-dependent density functional theory TDDFT. The latter corresponds to the situation encountered in strongly acidic conditions.
Time-dependent density functional theory study of cobalt corrinoids: Electronically excited states of coenzyme B[sub 12] / Tadeusz, Andruniów; Maria, Jaworska; Piotr, Lodowski; Marek Z., Zgierski; Dreos, Renata; Randaccio, Lucio; Pawel M., Kozlowski. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 131:(2009), pp. 105105/1-105105/15. [10.1063/1.3190326]
Time-dependent density functional theory study of cobalt corrinoids: Electronically excited states of coenzyme B[sub 12]
DREOS, RENATA;RANDACCIO, LUCIO;
2009-01-01
Abstract
The analysis of the electronic spectra of adenosylcobalamin AdoCbl and its derivative in which the trans axial base was replaced by a water molecule AdoCbi–H2O has been performed by means of time-dependent density functional theory TDDFT. The latter corresponds to the situation encountered in strongly acidic conditions.Pubblicazioni consigliate
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