Related Experiment Video
Updated: Jun 10, 2026

Discovery and Synthesis Optimization of Isoreticular Al(III) Phosphonate-Based Metal-Organic Framework Compounds Using High-Throughput Methods
Published on: October 6, 2023
Ab initio study on mixed inorganic/organic ligand sandwich clusters: BzTMC(60), TM = Sc-Co
Liyan Zhu1, Tingting Zhang, Mengxi Yi
1Department of Physics, Southeast University, Nanjing, 211189, People's Republic of China.
Abstract:
We have systematically investigated mixed inorganic/organic ligand sandwich clusters comprised of 3d transition metal (TM) atoms with C(60) and benzene (Bz) molecules, BzTMC(60), by using all electron density functional theory. We found the bonding type between TM and C(60) in the ground state evolves from eta(6) (TM = Sc-Cr) to eta(5) (TM = Mn) and then to eta(2) (TM = Fe, Co) with increasing number of d electrons of TM. The BzTMC(60) clusters (TM = Sc-Co) are of high stability through ionic-covalent interactions. The BzCrC(60) cluster has the lowest binding energy due to its largest spin-flip energy and the weakest ionic bonding interaction between the CrBz unit and C(60). With the exception of BzTiC(60) being triplet, all the BzTMC(60) clusters energetically prefer the lowest available spin states, e.g., the ground spin state is either a singlet (with an even number of electrons) or a doublet (with an odd number of electrons). Moreover, the magnetic properties of BzTMC(60) show clear dependence to the bond type between TM and C(60), and the eta(5)-ligand configurations tend to be in high spin states.
More Related Videos
04:51Synthesis of Triazole and Tetrazole-Functionalized Zr-Based Metal-Organic Frameworks Through Post-Synthetic Ligand Exchange
Published on: June 23, 2023
09:45Accessing Valuable Ligand Supports for Transition Metals: A Modified, Intermediate Scale Preparation of 1,2,3,4,5-Pentamethylcyclopentadiene
Published on: March 20, 2017
Related Concept Videos
Valence Bond Theory
Complexation Equilibria: The Chelate Effect
Metal-Ligand Bonds
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
Complexometric Titration: Ligands
Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Hybridization of Atomic Orbitals I