The DOI matches its Crossref record; 30 of the 30 references it cites were found in a registry or an index.
Bond Orbitals from Chemical Valence Theory
Open accessAbstract
Two sets of orbitals are derived, directly connected to the Nalewajski-Mrozek valence and bond-multiplicity indices: Localized Orbitals from the Bond-Multiplicity Operator (LOBO) and the Natural Orbitals for Chemical Valence (NOCV). LOBO are defined as the eigenvectors of the bond-multiplicity operator. The expectation value of this operator is the corresponding bond index. Thus, the approach presented here allows for a discussion of localized orbitals and bond multiplicity within one common framework of chemical valence theory. Another set of orbitals discussed in the present work, NOCV, are defined as eigenvectors of the overall chemical valence operator. This set of orbitals can be especially useful for a description of bonding in transition metal complexes, as it allows for separation of the deformation density contributions originating from the ligand --> metal donation and metal --> ligand back-donation.
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
Density-functional exchange-energy approximation with correct asymptotic behavior
Becke, A. D. (1988) · Physical Review A · doi:10.1103/physreva.38.3098 · Cited by 53,711
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
Perdew, J. P. (1986) · Physical Review B · doi:10.1103/physrevb.33.8822 · Cited by 18,777
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
Reed, A. E., Curtiss, L. A., & Weinhold, F. (1988) · Chemical Reviews · doi:10.1021/cr00088a005 · Cited by 17,359
Foster, J. P., & Weinhold, F. (1980) · Journal of the American Chemical Society · doi:10.1021/ja00544a007 · Cited by 4,975
Wiberg, K. B. (1968) · Tetrahedron · doi:10.1016/0040-4020(68)88057-3 · Cited by 4,467
Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure
Baerends, E. J., Ellis, D. E., & Ros, P. (1973) · Chemical Physics · doi:10.1016/0301-0104(73)80059-x · Cited by 3,153
Natural bond orbital analysis of near-Hartree–Fock water dimer
Reed, A. E., & Weinhold, F. (1983) · The Journal of Chemical Physics · doi:10.1063/1.445134 · Cited by 3,055
Perdew, J. P. (1986) · Physical Review B · doi:10.1103/physrevb.34.7406 · Cited by 2,785
Charge, bond order and valence in the AB initio SCF theory
Mayer, I. (1983) · Chemical Physics Letters · doi:10.1016/0009-2614(83)80005-0 · Cited by 2,267
Natural localized molecular orbitals
Reed, A. E., & Weinhold, F. (1985) · The Journal of Chemical Physics · doi:10.1063/1.449360 · Cited by 2,207
Cited by
What is NBO analysis and how is it useful?
Weinhold, F., Landis, C. R., & Glendening, E. D. (2016) · International Reviews in Physical Chemistry · doi:10.1080/0144235x.2016.1192262 · Cited by 956
Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks
Odoh, S. O., Cramer, C. J., Truhlar, D. G., & Gagliardi, L. (2015) · Chemical Reviews · doi:10.1021/cr500551h · Cited by 306
A uniform approach to the description of multicenter bonding
Szczepanik, D. W., Andrzejak, M., Dyduch, K., Żak, E., Makowski, M., Mazur, G., & Mrozek, J. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c4cp02932a · Cited by 207
Metadata
- Authors
- Michalak, A., Mitoraj, M., & Ziegler, T.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2008-02-12
- Volume
- 112
- Issue
- 9
- Pages
- 1933-1939
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W1974931722
- Cited by
- 709
- References
- 30
- FWCI
- 5.99
- Type
- journal article
- Language
- en
- Open access
- green
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.
