The molecular structure of Mg(acac) 2 determined by gas-phase electron diffraction and quantum mechanical calculations

Abstract

The molecular structure of magnesium bis-acetylacetonate has been determined by synchronous gas-phase electron diffraction (GED) and mass spectrometric experiment and quantum mechanical calculations (HF/6-311+G(d,p), B3LYP/6-311+G(d,p), and MP2/6-311+G(d,p)). Both experimental and theoretical approaches yielded the structure of D 2 d symmetry with chelate rings located in perpendicular planes. Major structural parameters determined by GED experiment are the following: bond distances r α(Mg–O)=1.966(4), r α(O–C)=1.279(2), r α(C–C′)=1.408(3), r α(C–C m )=1.534(4) Å; valence angles ∠ α(O–Mg–O)=93.3(2), ∠ α(O–C′–C)=125.3(2), ∠ α(O–C–C m )=116.2(4)°.