Related Experiment Video
Updated: Aug 10, 2026

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
Interaction of the early 3d transition metals Sc, Ti, V, and Cr with N2: an ab initio study
Stavros Kardahakis1, Constantine Koukounas, Aristides Mavridis
1Department of Chemistry, National and Kapodistrian University of Athens, P.O. Box 64 004, 15710 Zografou, Athens, Greece.
Abstract:
The interaction of the early 3d transition elements M=Sc, Ti, V, and Cr with N2(X 1Sigmag+) has been studied by coupled-cluster and multiconfigurational techniques in conjunction with quantitative basis sets. We investigated both triatomic (MN2) and tetratomic (M2N2) species but focused mainly on high-spin linear and T-shaped triatomics. The lowest bound states of ScN2(4B1),TiN2(5Delta), and VN2(6Sigma+) correlate to the first excited state of the M atom, with M-N2 binding energies (De) of 24, 14, and 8 kcal/mol, respectively. In CrN2, the first bound state (7) product operator correlates to the sixth excited state of the Cr atom (7P) with De = 27 kcal/mol. The M-N2-M bond strength of high-spin linear tetratomics is twice as large the binding energy of the corresponding M-N2 linear triatomics, M = Sc, Ti, V, and Cr.
More Related Videos
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
10:57Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Related Concept Videos
Properties of Transition Metals
Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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...
Valence Bond Theory
Electron Configurations
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p, 4s,...
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the involved orbitals. The...