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