The DOI matches its Crossref record.
The Equilibrium Structure of Benzene
Abstract
The r e structure of benzene is revised on the basis of high-level quantum chemical calculations at the CCSD(T)/cc-pVQZ level as well a reanalysis of the experimental rotational constants using computed vibrational corrections. A least-squares fit to empirically determined B e constants yields r e ( CC ) = 1.3914 ± 0.0010 Å and r e ( CH ) = 1.0802 ± 0.0020 Å; the latter distance is significantly shorter than the best previous estimate based on experimental data. Comparison of computed r g and r z distances with experiment as well as considerations of bond lengthening due to anharmonicity are consistent with the estimated r e distance, indicating that the recommended structural parameters are very accurate.
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
Cited by
Effects of Heteroatoms on Aromatic π−π Interactions: Benzene−Pyridine and Pyridine Dimer
Hohenstein, E. G., & Sherrill, C. D. (2009) · The Journal of Physical Chemistry A · doi:10.1021/jp809062x · Cited by 373
A Different Story of π-DelocalizationThe Distortivity of π-Electrons and Its Chemical Manifestations
Shaik, S., Shurki, A., Danovich, D., & Hiberty, P. C. (2001) · Chemical Reviews · doi:10.1021/cr990363l · Cited by 296
Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
Yang, J., Hu, W., Usvyat, D., Matthews, D., Schütz, M., & Chan, G. K.-L. (2014) · Science · doi:10.1126/science.1254419 · Cited by 274
The Shape of Full Configuration Interaction to Come
Eriksen, J. J. (2021) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.0c03225 · Cited by 66
Metadata
- Authors
- Gauss, J., & Stanton, J. F.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2000-03-15
- Volume
- 104
- Issue
- 13
- Pages
- 2865-2868
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2073987352
- Cited by
- 194
- References
- 0
- FWCI
- 4.25
- 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
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.
