{"data":{"id":"10.6084/m9.figshare.c.2854966","type":"dois","attributes":{"doi":"10.6084/m9.figshare.c.2854966","prefix":"10.6084","suffix":"m9.figshare.c.2854966","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Esrafili, Mehdi D.","nameType":"Personal","givenName":"Mehdi D.","familyName":"Esrafili","affiliation":[],"nameIdentifiers":[]},{"name":"Akhgarpour, Hossein","nameType":"Personal","givenName":"Hossein","familyName":"Akhgarpour","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"An \u003ci\u003eab initio\u003c/i\u003e study on competition between pnicogen and chalcogen bond interactions in binary XHS:PH\u003csub\u003e2\u003c/sub\u003eX complexes (X = F, Cl, CCH, COH, CH\u003csub\u003e3\u003c/sub\u003e, OH, OCH\u003csub\u003e3\u003c/sub\u003e and NH\u003csub\u003e2\u003c/sub\u003e)"}],"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":"Pharmacology"},{"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":"Inorganic Chemistry"},{"subject":"Virology"}],"contributors":[],"dates":[{"date":"2016-03-11","dateType":"Created"},{"date":"2016-05-17","dateType":"Updated"},{"date":"2016","dateType":"Issued"}],"language":null,"types":{"ris":"GEN","bibtex":"misc","citeproc":"article","schemaOrg":"Collection","resourceType":"Collection","resourceTypeGeneral":"Collection"},"relatedIdentifiers":[],"relatedItems":[],"sizes":[],"formats":[],"version":null,"rightsList":[{"rights":"CC-BY","rightsUri":"http://creativecommons.org/licenses/by/3.0/us"}],"descriptions":[{"description":"Chalcogen and pnicogen bond interactions are studied in the binary XHS:PH\u003csub\u003e2\u003c/sub\u003eX complexes (X = F, Cl, CCH, COH, CH\u003csub\u003e3\u003c/sub\u003e, OH, OCH\u003csub\u003e3\u003c/sub\u003e and NH\u003csub\u003e2\u003c/sub\u003e) using quantum chemical calculations. These interactions can be explained in terms of electrostatic effects, considering the chalcogen or pnicogen as a Lewis acid due to the presence of an σ-hole. Almost a perfect linear relationship is found between the interaction energies and the magnitudes of the product of most positive and negative electrostatic potentials. This reveals that both the negative and positive regions of the interacting atoms can be used to predict the strength of the eventual interaction. The nature of chalcogen and pnicogen bond interactions is unveiled by means of the atoms in molecules and electron localisation function analyses.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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","url":"https://figshare.com/collections/An_i_ab_initio_i_study_on_competition_between_pnicogen_and_chalcogen_bond_interactions_in_binary_XHS_PH_sub_2_sub_X_complexes_X_F_Cl_CCH_COH_CH_sub_3_sub_OH_OCH_sub_3_sub_and_NH_sub_2_sub_/2854966","contentUrl":null,"metadataVersion":3,"schemaVersion":"http://datacite.org/schema/kernel-4","source":"api","isActive":true,"state":"findable","rea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