Ab Initio and DFT Studies on CO 2 Interacting with Zn q + -Imidazole ( q =0, 1, 2) Complexes: Prediction of Charge Transfer through σ- or π-Type Models

Reda Boulmene , Karim Boussouf (1) , Muthuramalingam Prakash , Najia Komiha , Muneerah M. Al-Mogren , Majdi Hochlaf (1)

1 MSME - Laboratoire de Modélisation et Simulation Multi Echelle

Domaines: Chimie théorique et/ou physique

Reda Boulmene, Karim Boussouf, Muthuramalingam Prakash, Najia Komiha, Muneerah M. Al-Mogren, et al.. Ab Initio and DFT Studies on CO 2 Interacting with Zn q + -Imidazole ( q =0, 1, 2) Complexes: Prediction of Charge Transfer through σ- or π-Type Models. ChemPhysChem, 2016, 17 (7), pp.994 - 1005. ⟨10.1002/cphc.201501185⟩. ⟨hal-01673187⟩