Titre du document / Document title

The electronic structure and chemical bonding of vitamin B₁₂

Auteur(s) / Author(s)

KURMAEV E. Z. ⁽¹⁾ ; MOEWES A. ⁽²⁾ ; OUYANG L. ⁽³⁾ ; RANDACCIO L. ⁽⁴⁾ ; RULIS P. ⁽³⁾ ; CHING W. Y. ⁽³⁾ ; BACH M. ⁽⁵⁾ ; NEUMANN M. ⁽⁵⁾ ;

Affiliation(s) du ou des auteurs / Author(s) Affiliation(s)

⁽¹⁾ Institute of Metal Physics, Russian Academy of Science-Ural Division, GSP-170, 620219 Yekaterinburg, RUSSIE, FEDERATION DE
⁽²⁾ Department of Physics and Engineering Physics, University of Saskatchewan, 116 Science Place, Saskatoon, Saskatchewan S7N 5E2, CANADA
⁽³⁾ Department of Physics, University of Missouri-Kansas City, Kansas City, MO 64110, ETATS-UNIS
⁽⁴⁾ Center of Excellence in Biocystallography, Dipartimento di Scienze Chimiche, University di Trieste, 34127 Trieste, ITALIE
⁽⁵⁾ Universität Osnabrück, Fachbereich Physik, 49069 Osnabrück, ALLEMAGNE

Résumé / Abstract

The electronic structure and chemical bonding of vitamin B₁₂ (cyanocobalamin) and B₁₂-derivative (methylcobalamin) are studied by means of X-ray emission (XES) and photoelectron (XPS) spectroscopy. The obtained results are compared with ab initio electronic structure calculations using the orthogonalized linear combination of the atomic orbital method (OLCAO). We show that the chemical bonding in vitamin B₁₂ is characterized by the strong Co-C bond and relatively weak axial Co-N bond. It is further confirmed that the Co-C bond in cyanocobalamin is stronger than that of methylcobalamin resulting in their different biological activity.

Revue / Journal Title

Europhysics letters    ISSN  0295-5075   CODEN EULEEJ 

Source / Source

2003, vol. 62, n^o4, pp. 582-587 [6 page(s) (article)] (17 ref.)

Langue / Language

Anglais

Editeur / Publisher

EDP sciences, Les Ulis, FRANCE  (1986) (Revue)

Mots-clés anglais / English Keywords

LCAO method

;

Ab initio calculations

;

Theoretical study

;

Experimental study

;

X-ray photoelectron spectra

;

X ray spectrum

;

Emission spectrum

;

Biological activity

;

Cyanocobalamin

;

Chemical bond

;

Electronic structure

;

Mots-clés français / French Keywords

Méthode LCAO

;

Calcul ab initio

;

Etude théorique

;

Etude expérimentale

;

Spectre photoélectron RX

;

Spectre RX

;

Spectre émission

;

Activité biologique

;

Cyanocobalamine

;

Liaison chimique

;

Structure électronique

;

Mots-clés espagnols / Spanish Keywords

Método LCAO

;

Estudio teórico

;

Estudio experimental

;

Espectro RX

;

Espectro emisión

;

Actividad biológica

;

Cianocobalamina

;

Enlace químico

;

Estructura electrónica

;

Localisation / Location

INIST-CNRS, Cote INIST : 20790, 35400011952729.0190