title: Relationships observed in the structure and spectra of uracil and its 5-substituted derivatives.
abstract: The effects on the geometry structure, atomic charges and vibrational wavenumbers of the main different substituents in the 5th position of the uracil ring were analysed, and relationships were established. The 5-monosubstituted derivatives studied were 5-XU (X=F, Cl, Br, I, CH(3), NH(2), NO(2)). The geometry and vibrational wavenumbers were determined in these molecules. The FT-IR and Raman spectra were studied with the support of B3LYP calculations using several basis sets. Several general conclusions were underlined.
authors.affiliation: Departamento de Química-Fisica1, Facultad de Ciencias Químicas, Universidad Complutense, Madrid 28040, Spain.
authors.forename: M
authors.initials: M
authors.lastname: Alcolea Palafox
authors.forename: G
authors.initials: G
authors.lastname: Tardajos
authors.forename: A
authors.initials: A
authors.lastname: Guerrero-Martínez
authors.forename: J K
authors.initials: JK
authors.lastname: Vats
authors.forename: Hubert
authors.initials: H
authors.lastname: Joe
authors.forename: V K
authors.initials: VK
authors.lastname: Rastogi
mesh_terms: D008968:Molecular Conformation; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D014498:Uracil / Q000031:analogs & derivatives* / Q000737:chemistry*; D014732:Vibration
chemical_list: D014498:Uracil