{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,15]],"date-time":"2026-01-15T08:40:14Z","timestamp":1768466414671,"version":"3.49.0"},"reference-count":190,"publisher":"Walter de Gruyter GmbH","issue":"11","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2017,11,27]]},"abstract":"<jats:title>Abstract<\/jats:title>\n<jats:p>The halogen bond, corresponding to an attractive interaction between an electrophilic region in a halogen (X) and a nucleophile (B) yielding a R\u2212X\u22efB contact, found applications in many fields such as supramolecular chemistry, crystal engineering, medicinal chemistry, and chemical biology. Their large range of applications also led to an increased interest in their study using computational methods aiming not only at understanding the phenomena at a fundamental level, but also to help in the interpretation of results and guide the experimental work. Herein, a succinct overview of the recent theoretical and experimental developments is given starting by discussing the nature of the halogen bond and the latest theoretical insights on this topic. Then, the effects of the surrounding environment on halogen bonds are presented followed by a presentation of the available method benchmarks. Finally, recent experimental applications where the contribution of computational chemistry was fundamental are discussed, thus highlighting the synergy between the lab and modeling techniques.<\/jats:p>","DOI":"10.1515\/psr-2017-0136","type":"journal-article","created":{"date-parts":[[2017,10,25]],"date-time":"2017-10-25T10:01:27Z","timestamp":1508925687000},"source":"Crossref","is-referenced-by-count":52,"title":["The halogen bond: Nature and applications"],"prefix":"10.1515","volume":"2","author":[{"given":"Paulo J.","family":"Costa","sequence":"first","affiliation":[]}],"member":"374","reference":[{"key":"ref1331","doi-asserted-by":"crossref","first-page":"586","DOI":"10.1002\/asia.201601690","article-title":"Ion-pair halogen bonds in 2-halo-functionalized imidazolium chloride receptors: substituent and solvent effects","volume":"12","year":"2017","journal-title":"Chem Asian J"},{"key":"ref1481","article-title":"Magnitude and directionality of halogen bond of benzene with C6F5X, 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