{"data":{"id":"10.6084/m9.figshare.1132645.v3","type":"dois","attributes":{"doi":"10.6084/m9.figshare.1132645.v3","prefix":"10.6084","suffix":"m9.figshare.1132645.v3","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Esrafili, Mehdi D.","nameType":"Personal","givenName":"Mehdi D.","familyName":"Esrafili","affiliation":[],"nameIdentifiers":[]},{"name":"Mohammadian-Sabet, Fariba","nameType":"Personal","givenName":"Fariba","familyName":"Mohammadian-Sabet","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"Enhancement effect of lithium bonding on the strength of \u003ci\u003eπ\u003c/i\u003e-hole interactions in O\u003csub\u003e2\u003c/sub\u003eS···NCLi···NCX and O\u003csub\u003e2\u003c/sub\u003eS···CNLi···CNX complexes (X = H, F, CN, OH and CH\u003csub\u003e3\u003c/sub\u003e"}],"publisher":"Taylor \u0026 Francis","container":{},"publicationYear":2014,"subjects":[{"subject":"111714 Mental Health","subjectScheme":"FOR"},{"subject":"FOS: Health sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Health sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Chemistry"},{"subject":"Pharmacology"},{"subject":"Microbiology"},{"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":"Biochemistry"},{"subject":"Biophysics"}],"contributors":[],"dates":[{"date":"2014-12-13","dateType":"Created"},{"date":"2016-01-19","dateType":"Updated"},{"date":"2014","dateType":"Issued"}],"language":null,"types":{"ris":"DATA","bibtex":"misc","citeproc":"dataset","schemaOrg":"Dataset","resourceType":"Dataset","resourceTypeGeneral":"Dataset"},"relatedIdentifiers":[{"relationType":"IsSupplementTo","relatedIdentifier":"10.1080/00268976.2014.944954","relatedIdentifierType":"DOI"},{"relationType":"IsPreviousVersionOf","relatedIdentifier":"10.6084/m9.figshare.1132645","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":["19882906 Bytes"],"formats":[],"version":null,"rightsList":[{"rights":"Creative Commons Attribution 4.0 International","rightsUri":"https://creativecommons.org/licenses/by/4.0/legalcode","schemeUri":"https://spdx.org/licenses/","rightsIdentifier":"cc-by-4.0","rightsIdentifierScheme":"SPDX"}],"descriptions":[{"description":"As with Groups IV and V, some Group VI atoms may exhibit regions of low electronic density that are perpendicular to portions of a molecular framework. These positive regions can interact in a highly directional manner with any negative site, thereby giving rise to a directional interaction. This type of interaction is labelled as ‘π-hole’ bonding. In this study, \u003ci\u003eab initio\u003c/i\u003e calculations are performed to study the cooperativity effects between the π-hole bond and lithium bond interactions in O\u003csub\u003e2\u003c/sub\u003eS···NCLi···NCX and O\u003csub\u003e2\u003c/sub\u003eS···CNLi···CNX complexes, where X = H, F, CN, OH and CH\u003csub\u003e3\u003c/sub\u003e. These effects are investigated in terms of geometric and energetic features of the complexes, which are computed by the MP2/aug-cc-pVTZ method. Cooperative effects are found when S···N(C) and Li···N(C) bonds coexist in the same complex. The results indicate that the interaction energies of lithium and π-hole bonds in the triads are more negative relative to the respective dyads. The interaction energy of the lithium bond is increased by 9%–14%, whereas that of the π-hole interaction by 18%–28%. The electrostatic interaction is found to be a dominant factor in enhancing both types of interactions.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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","url":"https://tandf.figshare.com/articles/dataset/Enhancement_effect_of_lithium_bonding_on_the_strength_of_i_960_i_hole_interactions_in_O_sub_2_sub_S_183_183_183_NCLi_183_183_183_NCX_and_O_sub_2_sub_S_183_183_183_CNLi_183_183_183_CNX_complexes_X_H_F_CN_OH_and_CH_sub_3_sub_/1132645/3","contentUrl":null,"metadataVersion":3,"schemaVersion":"http://datacite.org/schema/kernel-4","source":"mds"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