title: Accuracy of density functionals in the description of dispersion interactions and IR spectra of phosphates and phosphorylated compounds.
abstract: The performances of quantum chemistry methods (i.e., DFT and ab initio) in calculating the structural and vibrational properties of phosphates and phosphorylated compounds have been evaluated. Diethyl-phosphate, phosphonic acid, dihydrogen phosphate anion, phosphoric acid dimer and protonated glycylphosphotyrosine dipeptide were selected for our study. Geometry and harmonic frequency deviations were investigated, pointing out the contribution of dispersion interactions on diethyl-phosphate, [Gly-pTyr+H](+) and the phosphoric acid dimer. The B3LYP-D functional, followed by CC2 and MP2 methods, revealed significant accuracy for frequency calculations of the majority of the phosphorylated compounds in comparison with available experimental data. These investigations provide a guide to the accurate computation of phosphorylated biological compounds.
authors.affiliation: Laboratoire de Chimie Moléculaire, Department of Chemistry, Ecole Polytechnique, CNRS, 91128, Palaiseau Cedex, France.
authors.forename: Ashwani
authors.initials: A
authors.lastname: Sharma
authors.forename: Gilles
authors.initials: G
authors.lastname: Ohanessian
authors.forename: Carine
authors.initials: C
authors.lastname: Clavaguéra
mesh_terms: D003198:Computer Simulation; D019281:Dimerization; D004151:Dipeptides / Q000737:chemistry; D004735:Energy Transfer; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D009716:Numerical Analysis, Computer-Assisted; D010755:Organophosphates / Q000737:chemistry; D010710:Phosphates / Q000737:chemistry*; D010756:Phosphoric Acids / Q000737:chemistry; D010757:Phosphorous Acids / Q000737:chemistry; D010766:Phosphorylation; D019000:Phosphotyrosine / Q000737:chemistry; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D013329:Structure-Activity Relationship; D014732:Vibration
chemical_list: D004151:Dipeptides; D010755:Organophosphates; D010710:Phosphates; D010756:Phosphoric Acids; D010757:Phosphorous Acids; C570063:phosphonic acid; D019000:Phosphotyrosine; C034789:diethyl phosphate; C030242:phosphoric acid