The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Comparison of the AIM Delocalization Index and the Mayer and Fuzzy Atom Bond Orders
Abstract
In this paper the behavior of three well-known electron-sharing indexes, namely, the AIM delocalization index and the Mayer and fuzzy atom bond orders are studied at the Hartree-Fock level. A large number of five-membered ring molecules, containing several types of bonding, constitute the training set chosen for such purpose. A detailed analysis of the results obtained shows that the three indexes studied exhibit strong correlations, especially for homonuclear bonds. The correlation is somewhat poorer but still significant for polar bonds. In this case, the bond orders obtained with the Mayer and fuzzy atom approaches are normally closer to the formally predicted bond orders than those given by the AIM delocalization indexes, which are usually smaller than those expected from chemical intuition. In some particular cases, the use of diffuse functions in the calculation of Mayer bond orders leads to unrealistic results. In particular, noticeable trends are found for C-C bonds, encouraging the substitution of the delocalization index by the cheaper fuzzy atom or even the Mayer bond orders in the calculation of aromaticity indexes based on the delocalization index such as the para-delocalization index and the aromatic fluctuation index.
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
To What Extent Can Aromaticity Be Defined Uniquely?
Cyrañski, M. K., Krygowski, T. M., Katritzky, A. R., & Schleyer, P. V. R. (2002) · The Journal of Organic Chemistry · doi:10.1021/jo016255s · Cited by 727
The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization
Matito, E., Duran, M., & Solà, M. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1824895 · Cited by 516
Self-citationPoater, J., Fradera, X., Duran, M., & Solà, M. (2003) · Chemistry – A European Journal · doi:10.1002/chem.200390041 · Cited by 449
Self-citation
Cited by
Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space
Lu, T., & Chen, F. (2013) · The Journal of Physical Chemistry A · doi:10.1021/jp4010345 · Cited by 699
Lu, T., & Chen, Q. (2020) · Theoretical Chemistry Accounts · doi:10.1007/s00214-019-2541-z · Cited by 466
Liu, Z., Lu, T., & Chen, Q. (2020) · Carbon · doi:10.1016/j.carbon.2020.04.099 · Cited by 429
An electronic aromaticity index for large rings
Matito, E. (2016) · Physical Chemistry Chemical Physics · doi:10.1039/c6cp00636a · Cited by 201
Self-citationSzczepanik, D. W., Solà, M., Andrzejak, M., Pawełek, B., Dominikowska, J., Kukułka, M., Dyduch, K., Krygowski, T. M., & Szatylowicz, H. (2017) · Journal of Computational Chemistry · doi:10.1002/jcc.24805 · Cited by 107
Self-citationMatito, E., Salvador, P., Duran, M., & Solà, M. (2006) · The Journal of Physical Chemistry A · doi:10.1021/jp057387i · Cited by 91
Self-citationHow do the Hückel and Baird Rules Fade away in Annulenes?
Casademont-Reig, I., Ramos-Cordoba, E., Torrent-Sucarrat, M., & Matito, E. (2020) · Molecules · doi:10.3390/molecules25030711 · Cited by 71
“Unlike the atomic charges [37], the bond orders are much less dependent on the computational method and the basis set used [38] and, therefore, aromaticity indices based on bond orders [39] are not highly dependent on the level of theory employed.”
BackgroundSelf-citationFeixas, F., Matito, E., Solà, M., & Poater, J. (2010) · Physical Chemistry Chemical Physics · doi:10.1039/b924972a · Cited by 44
Self-citationWu, Y., Yan, X., Liu, Z., Lu, T., Zhao, M., Xu, J., & Wang, J. (2024) · Chemistry – A European Journal · doi:10.1002/chem.202403369 · Cited by 28
Metadata
- Authors
- Matito, E., Poater, J., Solà, M., Duran, M., & Salvador, P.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2005-10-11
- Volume
- 109
- Issue
- 43
- Pages
- 9904-9910
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2087890886
- Cited by
- 246
- References
- 3
- FWCI
- 2.66
- 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.
