ArticleJournal of chemical theory and computation2025
Effective Computation of Coupling Force Constants: Metal Carbonyls as a Test Case.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Carbene Analogues of Group 15: Reduction of s-Hydrindacene-Based Chloropnictogenium Ions To Access an Antimony Hydride Monocation and a Trinuclear Bismuth Dication.Journal of the American Chemical Society · 2026Article
- Cyclacene Stability: The Interplay of Strain, Aromaticity and Force Coupling.Journal of computational chemistry · 2026Article
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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
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Registered trials
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