Electronic Structure and Bonding Situation in M2O2 (M=Be,Mg,Ca) Rhombic Clusters.

0488317 - ÚCHP 2019 RIV US eng J - Journal Article
Li, W.-L. - Lu, J.-B. - Zhao, L. - Ponec, Robert - Cooper, D.L. - Li, J. - Frenking, G.
Electronic Structure and Bonding Situation in M2O2 (M=Be,Mg,Ca) Rhombic Clusters.
Journal of Physical Chemistry A. Roč. 122, č. 10 (2018), s. 2816-2822. ISSN 1089-5639. E-ISSN 1520-5215
Grant - others:NNSFCH(CN) 21590792; NNSFCH(CN) 21433005; NNSFCH(CN) 21703099; JPY NSF(CN) BK20170964; NTU(CN) 39837123
Institutional support: RVO:67985858
Keywords : electronic structures * M2O2n clustery * theoretical isnights
OECD category: Physical chemistry
Impact factor: 2.641, year: 2018

Quantum chemical calculations using ab initio methods at the CCSD(T) level and density functional theory have been carried out for the title molecules. The electronic structures of the molecules were analyzed with a variety of charge- and energy decomposition methods. The equilibrium geometries of the M2O2 rhombic clusters exhibit very short distances between the transannular metal atoms M = Be, Mg, Ca. The calculated distances are close to standard values between double and triple bonds but there are no chemical M-M bonds. The metal atoms M carry large positive partial charges, which are even bigger than in diatomic MO. A detailed analysis of the electronic structure suggests that there is no significant direct M-M interaction in the M2O2 rhombic clusters, albeit weak three-center M-O-M bonding.
Permanent Link: http://hdl.handle.net/11104/0282912