Prediction of energies of spin states for first row transition metal complexes: DFT vs. ligand field theory

Inorganic Chemistry Frontiers 2026 Open access

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Authors: Samuel Oscar Thomas Mace, Benjamin S. Grace, Alister S. Goodfellow, Martin A. Bates, Malcolm A. Halcrow, Paul H. Walton, Yingjian Xu, Bao N. Nguyen
DOI: 10.1039/d6qi00844e
Cited by: 1
References: 73

Abstract

Benchmarking DFT methods in predicting ground state spin of 127 base metal complexes and T SCO of 32 Fe( ii ) complexes revealed their inherent limitations, which can be overcome using ligand field theory within a group of relatively similar complexes.

Fields of Study & Subjects

Magnetism in coordination complexes Advanced Physical and Chemical Molecular Interactions Organometallic Complex Synthesis and Catalysis

Publication details

Journal / source
Inorganic Chemistry Frontiers
Publisher
Royal Society of Chemistry (RSC)
Volume
13
Issue
17
Pages
7301–7315
Publication date
1 January 2026
Language
EN