Definition of the halogen bond (IUPAC Recommendations 2013).
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This recommendation proposes a definition for the term “halogen bond”, which designates a specific subset of the inter- and intramolecular interactions involving a halogen atom in a molecular entity.
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Many studies have highlighted the influence of halogen bonds on enhancing binding affinity against several targets.
“Many studies have highlighted the influence of halogen bonds (X-bonds) on enhancing binding affinity against several targets and the computational methods developed so far (Desiraju et al., 2013; Ford and Ho, 2016).”
From Empirical scoring functions for structure-based virtual screening: applications, critical aspects, and challenges (2018) · cites this paper as Desiraju et al., 2013
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- P. Muller. Pure Appl. Chem. 66, 1077 (1994).
- V. I. Minkin. Pure Appl. Chem. 71, 1919 (1999). Republication or reproduction of this report or its storage and/or dissemination by electronic means is permitted without the need for formal IUPAC permission on condition that an acknowledgment, with full reference to the source, along with use of the copyright symbol ©, the name IUPAC, and the year of publication, are prominently visible. Publication of a translation into another language is subject to the additional condition of prior approval from the relevant IUPAC National Adhering Organization.
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- Authors
- Desiraju, G. R., Ho, P. S., Kloo, L., Legon, A. C., Marquardt, R., Metrangolo, P., Politzer, P., Resnati, G., & Rissanen, K.
- Affiliations
- Indian Institute of Science Bangalore (IN)
- Colorado State University (US)
- KTH Royal Institute of Technology (SE)
- University of Bristol (GB)
- Institut de Chimie de Strasbourg (FR)
- Politecnico di Milano (IT)
- CleveTheoComp, 1951 W. 26th Street, Suite 409, Cleveland, OH 44113, USA
- University of Jyväskylä (FI)
- ORCID
- Venue
- Pure and Applied Chemistry
- Publisher
- Walter de Gruyter GmbH
- Published
- 2013-07-10
- Volume
- 85
- Issue
- 8
- Pages
- 1711-1713
- ISSN
- 0033-4545 (ISSN-L)
- 1365-3075
- OpenAlex
- W2094742663
- Cited by
- 1,957
- References
- 2
- Citations by year
- 2026: 103 · 2025: 149 · 2024: 175 · 2023: 155 · 2022: 162 · 2021: 203 · 2020: 187 · 2019: 173 · 2018: 155 · 2017: 144 · 2016: 134 · 2015: 111 · 2014: 87 · 2013: 19
- FWCI
- 73.81
- Type
- journal article
- Language
- en
- Open access
- bronze
- doi.org
- Locations
- Pure and Applied Chemistry (publishedVersion)
- NOT FOUND REPOSITORY (Indian Institute of Science Bangalore) (acceptedVersion)
- Virtual Community of Pathological Anatomy (University of Castilla La Mancha) (submittedVersion)
- Topics
- Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Crystallography and molecular interactions
- Physical Sciences › Chemistry › Spectroscopy › Molecular Spectroscopy and Structure
- Physical Sciences › Engineering › Biomedical Engineering › Surface Chemistry and Catalysis
- Keywords
- halogen bonding, intermolecular interactions, intramolecular interactions, chemical terminology, IUPAC recommendations
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 ›
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