Quantum chemical calculations of divalent carbon(0) compounds and related molecules

• Applicant: Professor Dr. Gernot Frenking
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Inorganic Molecular Chemistry - Synthesis and Characterisation ; Organic Molecular Chemistry - Synthesis and Characterisation
• Term: from 2009 to 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 137153642

In continuation of our work from the starting grant, we want to carry out quantum chemical calculations of divalent carbon(0) compounds and related molecules with the general formula EL2 with atoms E of periods 2 and 13 - 15, which possess L->E donor-acceptor bonds. We will investigate the structures and bonding properties of the molecules and we will study the reactivity toward small substrates in cooperation with experimental groups. We will also continue our investigations of compounds with diatomic acceptor fragments E2L2 which shall now include the reactivity of amido substituted heavy group-14 homologues of alkynes R2N-EE-NR2 (E = Si, Ge, Sn). We want to expand our work to the little investigated class of heterodiatomic complexes L->EE'<-L' where the bonding situation and reactivity shall be studied. A new part of this proposal is the proposed study of transition metal compounds L->M<-L and L->M2<-L which was already calculated by us in cooperation with experimental groups during the previous period. A focus of this part is the bonding situation and reactivity of the molecules. Furthermore, we want to continue our earlier studies of transition metal complexes which have bare main group atoms as bridging ligands [M]-E-[M'].

• DFG Programme: Research Grants