Molecular modeling of transition metal and rare earth coordination compounds
P Comba, B Martin - Advances in Inorganic Chemistry, 2019 - Elsevier
Various approaches of computational chemistry for the modeling of structures, electronic
properties and reactivities of transition metal and rare earth metal complexes are discussed,
including molecular mechanics (MM), ligand field theory (LFT), density functional theory
(DFT) and ab initio quantum chemical methods. The discussion is based on three examples,
ie, the structure determination of an isomeric pair of hexamine cobalt (III) cage complexes
with strikingly different electronic and electrochemical properties and similar stabilities. It is …
properties and reactivities of transition metal and rare earth metal complexes are discussed,
including molecular mechanics (MM), ligand field theory (LFT), density functional theory
(DFT) and ab initio quantum chemical methods. The discussion is based on three examples,
ie, the structure determination of an isomeric pair of hexamine cobalt (III) cage complexes
with strikingly different electronic and electrochemical properties and similar stabilities. It is …
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