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Infrared Spectrum of Phosphoenol Pyruvate: Computational and Experimental Studies
Citation key Rudbeck2009
Author Rudbeck, M. E. and Kumar, S. and Mroginski, M. A. and Lill, S. O. N. and Blomberg, M. R. A. and Barth, A.
Pages 2935–2942
Year 2009
Journal Journal Of Physical Chemistry A
Volume 113
Number 12
Abstract 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 C-13(2,3) labeling of PEP were reproduced by the calculations.
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