{"data":{"id":"10.6084/m9.figshare.c.3265036","type":"dois","attributes":{"doi":"10.6084/m9.figshare.c.3265036","prefix":"10.6084","suffix":"m9.figshare.c.3265036","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Esrafili, Mehdi D.","nameType":"Personal","givenName":"Mehdi D.","familyName":"Esrafili","affiliation":[],"nameIdentifiers":[]},{"name":"Asadollahi, Soheila","nameType":"Personal","givenName":"Soheila","familyName":"Asadollahi","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"Strengthening of the halogen-bonding by an aerogen bond interaction: substitution and cooperative effects in O\u003csub\u003e3\u003c/sub\u003eZ···NCX···NCY (Z = Ar, Kr, Xe; X = Cl, Br, I; Y = H, F, OH) complexes"}],"publisher":"Figshare","container":{},"publicationYear":2016,"subjects":[{"subject":"Biophysics"},{"subject":"Biochemistry"},{"subject":"29999 Physical Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Physical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Physical sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Biotechnology"},{"subject":"Evolutionary Biology"},{"subject":"FOS: Biological sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Biological sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"39999 Chemical Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Chemical sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Chemical sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"69999 Biological Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"Hematology"}],"contributors":[],"dates":[{"date":"2016-06-03","dateType":"Created"},{"date":"2016-06-03","dateType":"Updated"},{"date":"2016","dateType":"Issued"}],"language":null,"types":{"ris":"GEN","bibtex":"misc","citeproc":"article","schemaOrg":"Collection","resourceType":"Collection","resourceTypeGeneral":"Collection"},"relatedIdentifiers":[{"relationType":"IsSupplementTo","relatedIdentifier":"10.1080/00268976.2016.1190470","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":[],"formats":[],"version":null,"rightsList":[{"rights":"CC-BY","rightsUri":"http://creativecommons.org/licenses/by/3.0/us"}],"descriptions":[{"description":"The geometry, interaction energy and bonding properties of ternary complexes O\u003csub\u003e3\u003c/sub\u003eZ···NCX···NCY (Z= Ar, Kr, Xe; X = Cl, Br, I and Y = H, F, OH) are investigated with \u003ci\u003eab initio\u003c/i\u003e calculations at the MP2/aug-cc-pVTZ level. Two different types of intermolecular interactions are present in these complexes, namely, aerogen bond (Z···N) and halogen bond (X···N). The formation mechanism and bonding properties of these complexes are analysed with molecular electrostatic potentials, quantum theory of atoms in molecules and non-covalent interaction index. It is found that the cooperativity energies in the ternary complexes are all negative; that is, the interaction energy of the ternary complex is greater (more negative) than the sum of the interaction energies of the corresponding binary systems. Also, the cooperativity energies increase with the increase of the interaction energies. The cooperative effects in the ternary complexes make a decrease in the total spin–spin coupling constants across the aerogen bonding, J(Z–N), which can be regarded as a proof for the reinforce of Z···N interactions in the ternary complexes with respect to the binary systems.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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