title: Predicting the NMR spectra of nucleotides by DFT calculations: cyclic uridine monophosphate.
abstract: We present an experimental and quantum chemical NMR study of the mononucleotide cyclic uridine monophosphate in water. Spectral parameters ((1)H and (13)C chemical shifts and (1)H--(1)H, (13)C--(1)H, (31)P--(13)C and (31)P--(1)H spin-spin coupling constants) have been carefully obtained experimentally and calculated using DFT methods including the solvent effect and the conformational flexibility of the solute. This study confirms that the (1)H and (13)C spectra of polar, flexible molecules in aqueous solution can be predicted with a high level of accuracy, comparable to that obtained for less complex systems.
authors.affiliation: Dipartimento di Scienze Chimiche, Università di Padova, via Marzolo, 1-35131 Padova, Italy. alessandro.bagno@unipd.it
authors.forename: Alessandro
authors.initials: A
authors.lastname: Bagno
authors.forename: Federico
authors.initials: F
authors.lastname: Rastrelli
authors.forename: Giacomo
authors.initials: G
authors.lastname: Saielli
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D009712:Nucleotides, Cyclic / Q000737:chemistry*; D014542:Uridine Monophosphate / Q000737:chemistry*
chemical_list: D009712:Nucleotides, Cyclic; C045338:cyclic 3',5'-uridine monophosphate; D014542:Uridine Monophosphate