Infrared spectrum of phosphoenol pyruvate: computational and experimental studies.
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 (13)C(2,3) labeling of PEP were reproduced by the calculations.
Rudbeck
Maria E
ME
Department of Biochemistry and Biophysics, The Arrhenius Laboratories for Natural Sciences, Stockholm University, SE-106 91 Stockholm, Sweden. maria.rudbeck@dbb.su.se
Kumar
Saroj
S
Mroginski
Maria-Andrea
MA
Lill
Sten O Nilsson
SO
Blomberg
Margareta R A
MR
Barth
Andreas
A
D002247:Carbon Isotopes; D003903:Deuterium; D008958:Models, Molecular; D010728:Phosphoenolpyruvate / Q000737:chemistry*; D011522:Protons; D012996:Solutions; D013055:Spectrophotometry, Infrared; D014867:Water
D002247:Carbon Isotopes; D011522:Protons; D012996:Solutions; D014867:Water; D010728:Phosphoenolpyruvate; D003903:Deuterium