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Automated protocol computes coupling constants in metal carbonyls, suggesting reliability in electron delocalization descriptors.
An automated protocol enabling the efficient computation of unique potential coupling constants is presented. Several modern density functional (DFT) methods are tested against coupled cluster theory (CCSD(T)) in order to evaluate their quality in producing reliable compliance matrix off-diagonal elements. While force coupling constants could serve as descriptors of electron delocalization in general, we tested the ability of coupling compliance constants as descriptors of the Dewar-Chatt-Duncanson model in VCO-, CrCO, MnCO+, FeCO2+, NiCO, CuCO+, FeCO+ and the isoelectronic hexacarbonyls of the 3d and 5d series from Ti to Co, and Hf to Ir, respectively. A robust semiautomated algorithm including the computation of all compliance coupling constants as inverse covariant second derivatives is implemented in our open source version of the COMPLIANCE code.
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Borgman et al. (2025) studied this question.
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