Bidentate ligation of magnesium by 1,2-dimethoxyethane in the gas phase

S. Soorkia (1) , M. Collier (1) , B. Soep (1) , J.-M. Mestdagh (1)

1 LFP - URA 2453 - Laboratoire Francis PERRIN

The 1:1 Mg[centered ellipsis]1,2-dimethoxyethane (Mg-DXE) complexes are studied experimentally and theoretically. They are generated by a laser ablation source in a supersonic expansion. They are studied spectroscopically by resonance two-photon ionization. Density functional theory/Becke three-dimensional Lee, Yang, and Parr and ab initio calculations using the MOLPRO quantum chemistry package are performed to document their ground and excited states in a series of geometry ranging from monodentate to bidentate ligation of Mg by the O atoms of DXE. An absorption band is observed in the 27 800–30 500 cm−1 range, which, thanks to the calculations, is attributed to the bidentate complex. The structure of the band is discussed in terms of the excitation of electronic states of the complex correlating adiabatically to the 3s3p 1P and 3s4s 1S states of Mg at large separation between Mg and DXE.

Mots clés: ab initio calculations; density functional theory; excited states; laser ablation; magnesium; molecular configurations; molecule-photon collisions; organic compounds; photoionisation

Domaines: Chimie théorique et/ou physique

S. Soorkia, M. Collier, B. Soep, J.-M. Mestdagh. Bidentate ligation of magnesium by 1,2-dimethoxyethane in the gas phase. Journal of Chemical Physics, 2009, 131 (22), pp.224319. ⟨10.1063/1.3270155⟩. ⟨hal-00441065⟩