{"data":{"id":"10.6084/m9.figshare.1132645","type":"dois","attributes":{"doi":"10.6084/m9.figshare.1132645","prefix":"10.6084","suffix":"m9.figshare.1132645","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":"2014-08-08","dateType":"Created"},{"date":"2015-12-02","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"}],"relatedItems":[],"sizes":["20182938 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":"PD94bWwgdmVyc2lvbj0iMS4wIiBlbmNvZGluZz0iVVRGLTgiPz4KPHJlc291cmNlIHhtbG5zPSJodHRwOi8vZGF0YWNpdGUub3JnL3NjaGVtYS9rZXJuZWwtNCIgeG1sbnM6eHNpPSJodHRwOi8vd3d3LnczLm9yZy8yMDAxL1hNTFNjaGVtYS1pbnN0YW5jZSIgeHNpOnNjaGVtYUxvY2F0aW9uPSJodHRwOi8vZGF0YWNpdGUub3JnL3NjaGVtYS9rZXJuZWwtNCBodHRwOi8vc2NoZW1hLmRhdGFjaXRlLm9yZy9tZXRhL2tlcm5lbC00LjEvbWV0YWRhdGEueHNkIj4KICA8aWRlbnRpZmllciBpZGVudGlmaWVyVHlwZT0iRE9JIj4xMC42MDg0L005LkZJR1NIQVJFLjExMzI2NDU8L2lkZW50aWZpZXI+CiAgPGNyZWF0b3JzPgogICAgPGNyZWF0b3I+CiAgICAgIDxjcmVhdG9yTmFtZT5NZWhkaSBELiBFc3JhZmlsaTwvY3JlYXRvck5hbWU+CiAgICA8L2NyZWF0b3I+CiAgICA8Y3JlYXRvcj4KICAgICAgPGNyZWF0b3JOYW1lPkZhcmliYSBNb2hhbW1hZGlhbi1TYWJldDwvY3JlYXRvck5hbWU+CiAgICA8L2NyZWF0b3I+CiAgPC9jcmVhdG9ycz4KICA8dGl0bGVzPgogICAgPHRpdGxlPkVuaGFuY2VtZW50IGVmZmVjdCBvZiBsaXRoaXVtIGJvbmRpbmcgb24gdGhlIHN0cmVuZ3RoIG9mICZsdDtpJmd0O8+AJmx0Oy9pJmd0Oy1ob2xlIGludGVyYWN0aW9ucyBpbiBPJmx0O3N1YiZndDsyJmx0Oy9zdWImZ3Q7U8K3wrfCt05DTGnCt8K3wrdOQ1ggYW5kIE8mbHQ7c3ViJmd0OzImbHQ7L3N1YiZndDtTwrfCt8K3Q05MacK3wrfCt0NOWCBjb21wbGV4ZXMgKFggPSBILCBGLCBDTiwgT0ggYW5kIENIJmx0O3N1YiZndDszJmx0Oy9zdWImZ3Q7KTwvdGl0bGU+CiAgPC90aXRsZXM+CiAgPGRlc2NyaXB0aW9ucz4KICAgIDxkZXNjcmlwdGlvbiBkZXNjcmlwdGlvblR5cGU9IkFic3RyYWN0Ij4mbHQ7ZGl2Jmd0OyZsdDtwJmd0O0FzIHdpdGggR3JvdXBzIElWIGFuZCBWLCBzb21lIEdyb3VwIFZJIGF0b21zIG1heSBleGhpYml0IHJlZ2lvbnMgb2YgbG93IGVsZWN0cm9uaWMgZGVuc2l0eSB0aGF0IGFyZSBwZXJwZW5kaWN1bGFyIHRvIHBvcnRpb25zIG9mIGEgbW9sZWN1bGFyIGZyYW1ld29yay4gVGhlc2UgcG9zaXRpdmUgcmVnaW9ucyBjYW4gaW50ZXJhY3QgaW4gYSBoaWdobHkgZGlyZWN0aW9uYWwgbWFubmVyIHdpdGggYW55IG5lZ2F0aXZlIHNpdGUsIHRoZXJlYnkgZ2l2aW5nIHJpc2UgdG8gYSBkaXJlY3Rpb25hbCBpbnRlcmFjdGlvbi4gVGhpcyB0eXBlIG9mIGludGVyYWN0aW9uIGlzIGxhYmVsbGVkIGFzIOKAmM+ALWhvbGXigJkgYm9uZGluZy4gSW4gdGhpcyBzdHVkeSwgJmx0O2kmZ3Q7YWIgaW5pdGlvJmx0Oy9pJmd0OyBjYWxjdWxhdGlvbnMgYXJlIHBlcmZvcm1lZCB0byBzdHVkeSB0aGUgY29vcGVyYXRpdml0eSBlZmZlY3RzIGJldHdlZW4gdGhlIM+ALWhvbGUgYm9uZCBhbmQgbGl0aGl1bSBib25kIGludGVyYWN0aW9ucyBpbiBPJmx0O3N1YiZndDsyJmx0Oy9zdWImZ3Q7U8K3wrfCt05DTGnCt8K3wrdOQ1ggYW5kIE8mbHQ7c3ViJmd0OzImbHQ7L3N1YiZndDtTwrfCt8K3Q05MacK3wrfCt0NOWCBjb21wbGV4ZXMsIHdoZXJlIFggPSBILCBGLCBDTiwgT0ggYW5kIENIJmx0O3N1YiZndDszJmx0Oy9zdWImZ3Q7LiBUaGVzZSBlZmZlY3RzIGFyZSBpbnZlc3RpZ2F0ZWQgaW4gdGVybXMgb2YgZ2VvbWV0cmljIGFuZCBlbmVyZ2V0aWMgZmVhdHVyZXMgb2YgdGhlIGNvbXBsZXhlcywgd2hpY2ggYXJlIGNvbXB1dGVkIGJ5IHRoZSBNUDIvYXVnLWNjLXBWVFogbWV0aG9kLiBDb29wZXJhdGl2ZSBlZmZlY3RzIGFyZSBmb3VuZCB3aGVuIFPCt8K3wrdOKEMpIGFuZCBMacK3wrfCt04oQykgYm9uZHMgY29leGlzdCBpbiB0aGUgc2FtZSBjb21wbGV4LiBUaGUgcmVzdWx0cyBpbmRpY2F0ZSB0aGF0IHRoZSBpbnRlcmFjdGlvbiBlbmVyZ2llcyBvZiBsaXRoaXVtIGFuZCDPgC1ob2xlIGJvbmRzIGluIHRoZSB0cmlhZHMgYXJlIG1vcmUgbmVnYXRpdmUgcmVsYXRpdmUgdG8gdGhlIHJlc3BlY3RpdmUgZHlhZHMuIFRoZSBpbnRlcmFjdGlvbiBlbmVyZ3kgb2YgdGhlIGxpdGhpdW0gYm9uZCBpcyBpbmNyZWFzZWQgYnkgOSXigJMxNCUsIHdoZXJlYXMgdGhhdCBvZiB0aGUgz4AtaG9sZSBpbnRlcmFjdGlvbiBieSAxOCXigJMyOCUuIFRoZSBlbGVjdHJvc3RhdGljIGludGVyYWN0aW9uIGlzIGZvdW5kIHRvIGJlIGEgZG9taW5hbnQgZmFjdG9yIGluIGVuaGFuY2luZyBib3RoIHR5cGVzIG9mIGludGVyYWN0aW9ucy4mbHQ7L3AmZ3Q7Jmx0Oy9kaXYmZ3Q7PC9kZXNjcmlwdGlvbj4KICA8L2Rlc2NyaXB0aW9ucz4KICA8c3ViamVjdHM+CiAgICA8c3ViamVjdCBzY2hlbWVVUkk9Imh0dHA6Ly93d3cuYWJzLmdvdi5hdS9hdXNzdGF0cy9hYnNALm5zZi8wLzZCQjQyN0FCOTY5NkMyMjVDQTI1NzQxODAwMDQ0NjNFIiBzdWJqZWN0U2NoZW1lPSJGT1IiPjExMTcxNCBNZW50YWwgSGVhbHRoPC9zdWJqZWN0PgogICAgPHN1YmplY3Q+Q2hlbWlzdHJ5PC9zdWJqZWN0PgogICAgPHN1YmplY3Q+UGhhcm1hY29sb2d5PC9zdWJqZWN0PgogICAgPHN1YmplY3Q+TWljcm9iaW9sb2d5PC9zdWJqZWN0PgogICAgPHN1YmplY3Q+QmlvY2hlbWlzdHJ5PC9zdWJqZWN0PgogICAgPHN1YmplY3Q+QmlvcGh5c2ljczwvc3ViamVjdD4KICA8L3N1YmplY3RzPgogIDxwdWJsaXNoZXI+VGF5bG9yICZhbXA7IEZyYW5jaXM8L3B1Ymxpc2hlcj4KICA8cHVibGljYXRpb25ZZWFyPjIwMTQ8L3B1YmxpY2F0aW9uWWVhcj4KICA8ZGF0ZXM+CiAgICA8ZGF0ZSBkYXRlVHlwZT0iQ3JlYXRlZCI+MjAxNC0wOC0wODwvZGF0ZT4KICAgIDxkYXRlIGRhdGVUeXBlPSJVcGRhdGVkIj4yMDE1LTEyLTAyPC9kYXRlPgogIDwvZGF0ZXM+CiAgPHJlc291cmNlVHlwZSByZXNvdXJjZVR5cGVHZW5lcmFsPSJEYXRhc2V0Ij5EYXRhc2V0PC9yZXNvdXJjZVR5cGU+CiAgPHNpemVzPgogICAgPHNpemU+MjAxODI5MzggQnl0ZXM8L3NpemU+CiAgPC9zaXplcz4KICA8cmVsYXRlZElkZW50aWZpZXJzPgogICAgPHJlbGF0ZWRJZGVudGlmaWVyIHJlbGF0ZWRJZGVudGlmaWVyVHlwZT0iRE9JIiByZWxhdGlvblR5cGU9IklzU3VwcGxlbWVudFRvIj4xMC4xMDgwLzAwMjY4OTc2LjIwMTQuOTQ0OTU0PC9yZWxhdGVkSWRlbnRpZmllcj4KICA8L3JlbGF0ZWRJZGVudGlmaWVycz4KICA8cmlnaHRzTGlzdD4KICAgIDxyaWdodHMgcmlnaHRzVVJJPSJodHRwczovL2NyZWF0aXZlY29tbW9ucy5vcmcvbGljZW5zZXMvYnkvNC4wLyI+Q0MgQlkgNC4wPC9yaWdodHM+CiAgPC9yaWdodHNMaXN0Pgo8L3Jlc291cmNlPg==","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","contentUrl":null,"metadataVersion":2,"schemaVersion":"http://datacite.org/schema/kernel-4","source":"mds","isActive":true,"state":"findable","reason":null,"viewCount":0,"viewsOverTime":[],"downloadCount":0,"downloadsOverTime":[],"referenceCount":0,"citationCount":0,"citationsOverTime":[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