A DFT based ligand field model for magnetic exchange coupling in transition metal dimer complexes:

Calculation of spin‐orbit coupling within the LFDFT: Applications to [NiX4]2− (XF−, Cl−, Br−, I−)

“…We extended the domain of application of this formalism to more than one TM. This allowed us 3, 4 to treat exchange coupling and mixed valency on the same footing.…”

Cocrystallization mechanism of poly(3‐hexyl thiophenes) with different amount of chain regioregularity

“…The magnetic interaction in the d n –d n dimer complexes can also be investigated using the present effective Hamiltonian with the same parameters when the octahedral ligand field, namely 10 Dq , is sufficiently large. Especially for n = 3, as has been already investigated by Atanasov and Daul,33 the freedom of the orbital angular momentum disappear and the magnetic interaction is described by the Heisenberg model of the fully polarized S = 3/2 spins with antiferromagnetic interaction. For the d 4 –d 4 and d 5 –d 5 dimer complexes, the effective Hamiltonian become the similar matrices to that of d 2 –d 2 and d 1 –d 1 dimer complexes, respectively, because of the electron‐hole equivalence.…”

“…Recently, Atanasov and Daul32, 33 calculated the coupling constants of the metal dimer complexes by the DFT‐based ligand field model 34, 35. In their calculation, the local orbitals are defined by the linear combinations of the molecular orbitals which are obtained by DFT calculations.…”

Theoretical Studies on the Electronic Properties and the Chemical Bonding of Transition Metal Complexes using DFT and Ligand Field Theory

“…In the following, we briefly review on the extension of the LFDFT method to transition metal dimer complexes [22,23]. Let us assume that two semi-occupied orbitals dl 1 and dl 2 located on both symmetry equivalent fragments couple to yield an in-phase (a) and an out-of-phase (b) MO (eq.7).…”