The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Computed Ligand Electronic Parameters from Quantum Chemistry and Their Relation to Tolman Parameters, Lever Parameters, and Hammett Constants
Abstract
The calculated (DFT, B3PW91) A(1) nu(CO) frequency in LNi(CO)(3) defines an electronic parameter that reliably predicts the relative donor powers of a wide variety of cationic, neutral, and negatively charged ligands. These calculated parameters correlate very well with the available Tolman and Lever parameters, and also with Hammett's sigma(m), where available. The method avoids any experimental limitations and, in particular, can be used for proposed ligands not yet experimentally available.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Steric effects of phosphorus ligands in organometallic chemistry and homogeneous catalysis
Tolman, C. A. (1977) · Chemical Reviews · doi:10.1021/cr60307a002 · Cited by 4,824
Cited by
Díez-González, S., & Nolan, S. P. (2007) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2006.10.004 · Cited by 939
Computational Ligand Descriptors for Catalyst Design
Durand, D. J., & Fey, N. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00588 · Cited by 406
Huynh, H. V., Han, Y., Jothibasu, R., & Yang, J. A. (2009) · Organometallics · doi:10.1021/om900667d · Cited by 379
Nandy, A., Duan, C., Taylor, M. G., Liu, F., Steeves, A. H., & Kulik, H. J. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00347 · Cited by 358
Determining the Ligand Properties of N‐Heterocyclic Carbenes from 77Se NMR Parameters
Verlinden, K., Buhl, H., Frank, W., & Ganter, C. (2015) · European Journal of Inorganic Chemistry · doi:10.1002/ejic.201500174 · Cited by 270
Metadata
- Authors
- Perrin, L., Clot, E., Eisenstein, O., Loch, J., & Crabtree, R. H.
- Venue
- Inorganic Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2001-10-03
- Volume
- 40
- Issue
- 23
- Pages
- 5806-5811
- ISSN
- 0020-1669 (ISSN-L)
- 1520-510X
- OpenAlex
- W2037619595
- Cited by
- 249
- References
- 1
- FWCI
- 4.81
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Computed Ligand Electronic Parameters from Quantum Chemistry and Their Relation to Tolman Parameters, Lever Parameters, and Hammett Constants. https://app.cochat.ai/papers/10.1021/ic0105258
- The paper
- Perrin, L., Clot, E., Eisenstein, O., Loch, J., & Crabtree, R. H. (2001). Computed Ligand Electronic Parameters from Quantum Chemistry and Their Relation to Tolman Parameters, Lever Parameters, and Hammett Constants. Inorganic Chemistry. https://doi.org/10.1021/ic0105258
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
