Quantitative and Chemically Intuitive Evaluation of the Nature of M-L Bonds in Paramagnetic Compounds: Application of EDA-NOCV Theory to Spin Crossover Complexes.

ABSTRACT: To improve understanding of M-L bonds in 3d transition metal complexes, analysis by energy decomposition analysis and natural orbital for chemical valence model (EDA-NOCV) is desirable as it provides a full, quantitative and chemically intuitive ab initio description of the M-L interactions. In this study, a generally applicable fragmentation and computational protocol was established and validated by using octahedral spin crossover (SCO) complexes, as the transition temperature (T_1/2 ) is sensitive to subtle changes in M-L bonding. Specifically, EDA-NOCV analysis of Fe-N bonds in five [Fe^II (L^azine )₂ (NCBH₃ )₂ ], in both low-spin (LS) and paramagnetic high-spin (HS) states led to: 1) development of a general, widely applic

SUBMITTER: Bondi L 

PROVIDER: S-EPMC7702084 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature