Conformational studies of ligand-template assemblies and the consequences for encapsulation of rhodium complexes and hydroformylation catalysis
Evidence and attribution¶
NON_PRIMARY proof (docs/corpus)
NON_PRIMARY_ARTICLE_PAPER_SLUGS.md flags 2013jacobs-venue-rsc-cy as a RSC proof PDF whose local extract is production queries, not the article body. The peer-reviewed Catalysis Science & Technology article is identified by DOI 10.1039/c3cy20665c; curated scientific prose should ultimately follow a final PDF or publisher HTML—not the proof fragment alone.
Summary¶
The published article (title above) addresses supramolecular ligand–template assemblies relevant to hydroformylation catalysis, including how conformational degrees of freedom in templated ligand frameworks influence encapsulation of rhodium complexes and downstream catalytic consequences. Adri C. T. van Duin appears among the coauthors, consistent with computational chemistry support for organometallic systems in the group’s portfolio. The ingested corpus PDF, however, only provides typesetter queries on pages captured in normalized/extracts/2013jacobs-venue-rsc-cy_p1-2.txt (reference formatting, crystallographic checks), so this wiki cannot responsibly restate specific computational settings, energies, or spectroscopic data from local extracts.
Methods¶
Corpus note: normalized/extracts/2013jacobs-venue-rsc-cy_p1-2.txt and papers/Jacobs_CST_2013_proofs.pdf contain RSC proof boilerplate and queries only—no author Methods body is available in this repository snapshot (DOI 10.1039/c3cy20665c).
1 — MD application (atomistic dynamics). Reactive molecular dynamics/MD protocol lines (LAMMPS/CP2K/other engine, atom counts, PBC, NVT/NPT, timestep in fs, ps/ns equilibration/production, thermostat, barostat, temperature K, pressure, electric field, replica/enhanced sampling) are N/A here because the ingested PDF fragment does not include the computational Methods section.
2 — Force-field training. N/A from proof fragment—cannot confirm whether ReaxFF or other reactive fits appear without the version-of-record text.
3 — Static QM / experiment. N/A from proof fragment—expected DFT, NMR, crystallography, and catalysis assay details must be lifted from the final Catal. Sci. Technol. article, not from typesetter queries.
4 — Review / non-simulation framing. N/A — this is not a review; the missing sections are a PDF ingestion gap, not a genre choice.
Findings¶
Outcomes & mechanisms: N/A — no reaction/encapsulation/catalysis results are present in the proof-only extract.
Comparisons: N/A — no experimental or computational benchmarks appear in 2013jacobs-venue-rsc-cy_p1-2.txt.
Sensitivity / design levers: N/A — temperature, pressure, concentration, and strain knobs for catalysis are not extractable from the proof pages.
Limitations & outlook: The peer-reviewed article likely contains the substantive science; this wiki entry cannot summarize performance metrics until a version-of-record PDF replaces or supplements the proof file.
Corpus honesty: NON_PRIMARY_ARTICLE_PAPER_SLUGS flags this slug as proof; treat third-party metrics as unverified against this repo until full text is ingested.
Limitations¶
Low confidence reflects missing scientific body text in the corpus snapshot, not a judgment about the underlying peer-reviewed work. Replace this page when a clean PDF is available.
Corpus notes¶
If crystallographic CIF files accompany the article, register their hashes in normalized/papers records so automated pipelines can link crystal structures to computational setup paragraphs once they are written.
Homogeneous catalysis entries in this knowledge base should cross-link to [[reaxff-family]] only when the primary text actually uses reactive MD; do not assume from the proof stub alone.
Relevance to group¶
Proof retained for provenance; van Duin co-authorship links the entry to homogeneous catalysis modeling threads.
Citations and evidence anchors¶
- DOI: 10.1039/c3cy20665c — proof extract:
normalized/extracts/2013jacobs-venue-rsc-cy_p1-2.txt