{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,27]],"date-time":"2026-09-27T05:15:26Z","timestamp":1790486126238,"version":"4.1.0"},"reference-count":47,"publisher":"AIP Publishing","issue":"8","funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["20973149"],"award-info":[{"award-number":["20973149"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2012,8,28]]},"abstract":"<jats:p>In this paper, the cooperative effect of halogen bond with hydrogen bond has been used to make a halogen bond in FCl\u2013CNH dimer vary from a chlorine-shared one to an ion-pair one. The halogen bond is strengthened in FCl\u2013CNH\u2013CNH trimer and its maximal interaction energy equals to \u221276 kJ\/mol when the number of CNH in FCl\u2013CNH\u2013(CNH)n polymer approaches infinity. Once the free H atom in FCl\u2013CNH\u2013CNH trimer is replaced with alkali metals, the halogen bond becomes strong enough to be an ion-pair one in FCl\u2013CNH\u2013CNLi and FCl\u2013CNH\u2013CNNa trimers. An introduction of a Lewis acid in FCl\u2013CNH dimer has a more prominent effect on the type of halogen bond. A prominent cooperative effect is found for the halogen bond and hydrogen bond in the trimers. FH\u2013FCl\u2013CNH\u2013CNH and FH\u2013FCl\u2013CNH\u2013CNLi tetramers have also been studied and the interaction energy of halogen bonding in FH\u2013FCl\u2013CNH\u2013CNLi tetramer is about 12 times as much as that in the FCl\u2013CNH dimer. The atoms in molecules and natural bond orbital analyses have been carried out for these complexes to understand the nature of halogen bond and the origin of the cooperativity.<\/jats:p>","DOI":"10.1063\/1.4748264","type":"journal-article","created":{"date-parts":[[2012,8,30]],"date-time":"2012-08-30T22:16:22Z","timestamp":1346364982000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":31,"title":["Cooperative and substitution effects in enhancing strengths of halogen bonds in FCl\u22efCNX complexes"],"prefix":"10.1063","volume":"137","author":[{"given":"Qingzhong","family":"Li","sequence":"first","affiliation":[{"name":"Yantai University Laboratory of Theoretical and Computational Chemistry, Chemistry and Chemical Engineering College, , Yantai 264005, People's Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shumin","family":"Ma","sequence":"additional","affiliation":[{"name":"Yantai University Laboratory of Theoretical and Computational Chemistry, Chemistry and Chemical Engineering College, , Yantai 264005, People's Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaofeng","family":"Liu","sequence":"additional","affiliation":[{"name":"Yantai University Laboratory of Theoretical and Computational Chemistry, Chemistry and Chemical Engineering College, , Yantai 264005, People's Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wenzuo","family":"Li","sequence":"additional","affiliation":[{"name":"Yantai University Laboratory of Theoretical and Computational Chemistry, Chemistry and Chemical Engineering College, , Yantai 264005, People's Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jianbo","family":"Cheng","sequence":"additional","affiliation":[{"name":"Yantai University Laboratory of Theoretical and Computational Chemistry, Chemistry and Chemical Engineering College, , Yantai 264005, People's Republic of China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2012,8,30]]},"reference":[{"key":"2023080301085324900_c1","doi-asserted-by":"publisher","first-page":"6114","DOI":"10.1002\/anie.200800128","volume":"47","year":"2008","journal-title":"Angew. 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