title: Investigation of the structure of 6-amino-4-methylamino-5-nitrosopyrimidine by X-ray diffraction, NMR and molecular modeling.
abstract: The structure of 6-amino-4-methylamino-5-nitrosopyrimidine in the solid state and dimethylsulfoxide solution was investigated using single crystal X-ray diffraction and (1)H, (13)C NMR spectroscopy methods. Hartree-Fock (HF) and density functional (DFT) levels of theory were used to interpret the experimental data obtained by X-ray and NMR methods.
authors.affiliation: Department of Organic Chemistry, Faculty of Chemistry, Vilnius University, Naugarduko 24, LT-03325, Vilnius, Lithuania.
authors.forename: Gintaras
authors.initials: G
authors.lastname: Urbelis
authors.forename: Inga
authors.initials: I
authors.lastname: Susvilo
authors.forename: Sigitas
authors.initials: S
authors.lastname: Tumkevicius
mesh_terms: D003198:Computer Simulation; D018360:Crystallography, X-Ray; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D009603:Nitroso Compounds / Q000737:chemistry*; D011522:Protons; D011743:Pyrimidines / Q000737:chemistry*; D013816:Thermodynamics; D014961:X-Ray Diffraction / Q000379:methods*
chemical_list: C517613:6-amino-4-methylamino-5-nitrosopyrimidine; D009603:Nitroso Compounds; D011522:Protons; D011743:Pyrimidines; C030986:pyrimidine