Diamondoids in octahedral iron complexes: A DFT study

作者：Ramos Estrella; Enrique Sansores L; Mar Naveicy; Garcia Cruz Isidoro; Medel Victor M; Salcedo Roberto^*

来源：Computational and Theoretical Chemistry, 2016, 1078: 30-36.

DOI：10.1016/j.comptc.2015.12.021

• Diamondoid ligands
• Theoretical study
• Coordination iron complexes

Several octahedral iron complexes that contain two lateral diamondoid (formerly called nanodiamond) units (joined by terminal COO1- groups) have been proposed. All newly proposed coordination species reach a stable configuration. The nature of the apical substituents (H2O, NH3, CO, CN1-, NO) accounts for the change in properties of the resultant compounds, therefore those compounds containing H2O or NH3 ligands manifest a scheme of chemical properties similar to their analogues as coordination compounds. Furthermore the complexes containing CO or CN1- ligands fulfill the typical description of organometallic species, whereas the complexes with the NO ligand, in their three manifestations, range between both behaviors and are studied as a special case. However, in all cases, the diamondoid ligands work as insulator walls restricting electronic movements to the regions which accommodate the metallic center, the apical ligands and the terminal COO1- groups. The nature of the molecular orbitals scheme shows wide variation that ranges between insulator and conductor behavior.

• 出版日期2016-2-15