Coordination properties of lysine interacting with Co(I) and Co(II). A theoretical and mass spectrometry study

E. Constantino, J. Tortajada, M. Sodupe, L. Rodríguez-Santiago

Producció científica: Contribució a una revistaArticleRecercaAvaluat per experts

8 Cites (Scopus)

Resum

This article analyzes the interaction between cobalt cations and lysine both theoretically and experimentally. The influence of d orbital occupation in Co+/2+ cations and the side chain of lysine on the relative stability of the different coordination modes was studied by means of theoretical methods. The structure and vibrational frequencies were determined using the B3LYP and BHLYP methods. Single-point calculations were also carried out at the CCSD(T) level. For both systems, Co+-lysine and Co 2+-lysine, the most stable structure results from the interaction of neutral lysine to the metal cation through the two amino groups and the carbonyl oxygen, the ground electronic state being a 3A in the case of Co+ and 4A for the Co2+ system. This is in contrast to that found for Co2+ interacting with glycine in which the most stable structure has the amino acid in its zwitterionic form, which points out the importance of the side chain. © 2008 American Chemical Society.
Idioma originalEnglish
Pàgines (de-a)12385-12392
RevistaJournal of Physical Chemistry A
Volum112
Número48
DOIs
Estat de la publicacióPublicada - 4 de des. 2008

Fingerprint

Navegar pels temes de recerca de 'Coordination properties of lysine interacting with Co(I) and Co(II). A theoretical and mass spectrometry study'. Junts formen un fingerprint únic.

Com citar-ho