The Infrared Spectrum of Phosphoenol Pyruvate: Computational and Experimental Studies
2009 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 113, no 12, 2935-2942 p.Article in journal (Refereed) Published
The infrared spectrum of phosphoenol pyruvate (PEP) in aqueous solution was studied experimentally and theoretically in its fully ionized, singly protonated and doubly protonated form. The density functional theory with the B3LYP functional and with the 6-31G(d,p), 6-31++G(d,p), and 6-311++G(d,p) basis sets were used in the theoretical study. The calculations with the two latter basis sets and the CPCM continuum model for water showed good agreement with the experiments except for vibrations assigned to hydroxyl groups. These needed to be modeled with explicit water molecules. The effects of deuteration and of 13C2,3 labeling of PEP were reproduced by the calculations.
Place, publisher, year, edition, pages
2009. Vol. 113, no 12, 2935-2942 p.
Biochemistry and Molecular Biology
Research subject Biophysics
IdentifiersURN: urn:nbn:se:su:diva-32151DOI: 10.1021/jp809638uISI: 000264348800033OAI: oai:DiVA.org:su-32151DiVA: diva2:279650