title: The molecular structure and vibrational spectra of 3-acetyl-4-[N-(2'-aminopyridinyl)-3-amino]-3-buten-2-one by Hartree-Fock and density functional theory calculations.
abstract: The molecular structure and vibrational spectra of 3-acetyl-4-[N-(2'-aminopyridinyl)-3-amino]-3-buten-2-one (C(11)H(13)N(3)O(2)) in the ground state have been investigated by Hartree-Fock and density functional method (B3LYP and BLYP) with 6-31G(d) basis set. The optimized geometric bond lengths and bond angles obtained by using HF and DFT show the best agreement with the experimental data. Comparison of the observed fundamental vibrational frequencies of title compound and calculated results by HF and DFT methods indicate that B3LYP is superior to the scaled HF approach for molecular problems.
authors.affiliation: Laboratoire de Physique appliquée, Faculté des Sciences 3018, BP 802, Sfax, Tunisia. Habib.Feki@fss.rnu.tn
authors.forename: H
authors.initials: H
authors.lastname: Feki
authors.forename: N
authors.initials: N
authors.lastname: Fourati
authors.forename: Y
authors.initials: Y
authors.lastname: Abid
authors.forename: C
authors.initials: C
authors.lastname: Minot
mesh_terms: D002074:Butanones / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D011725:Pyridines / Q000737:chemistry*; D014732:Vibration
chemical_list: C522971:3-acetyl-4-(N-(2'-aminopyridinyl)-3-amino)-3-buten-2-one; D002074:Butanones; D011725:Pyridines