{"data":{"id":"10.6084/m9.figshare.c.2166839","type":"dois","attributes":{"doi":"10.6084/m9.figshare.c.2166839","prefix":"10.6084","suffix":"m9.figshare.c.2166839","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"E. L. Zins","affiliation":[],"nameIdentifiers":[]},{"name":"M. E. Alikhani","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"Double π-hole tetrel-chalcogen interactions can lead to stable molecular heterodimer"}],"publisher":"Figshare","container":{},"publicationYear":2015,"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":"Genetics"},{"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":"80699 Information Systems not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Computer and information sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Computer and information sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"19999 Mathematical Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Mathematics","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Mathematics","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Cancer"}],"contributors":[],"dates":[{"date":"2015-12-17","dateType":"Created"},{"date":"2016-06-02","dateType":"Updated"},{"date":"2015","dateType":"Issued"}],"language":null,"types":{"ris":"GEN","bibtex":"misc","citeproc":"article","schemaOrg":"Collection","resourceType":"Collection","resourceTypeGeneral":"Collection"},"relatedIdentifiers":[{"relationType":"IsSupplementTo","relatedIdentifier":"10.1080/00268976.2015.1118570","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":[],"formats":[],"version":null,"rightsList":[{"rights":"CC-BY","rightsUri":"http://creativecommons.org/licenses/by/3.0/us"}],"descriptions":[{"description":"A thorough topological investigation is used to study the possible isomers of (SO\u003csub\u003e3\u003c/sub\u003e)(H\u003csub\u003e2\u003c/sub\u003eXY) complexes, for X=C, Si and Y=O, S. From the topological properties of the isolated monomers, up to five types of isomers can be considered, depending on the nature of the X and Y atoms. After geometry optimisations, three isomers belonging to four different types of geometry were obtained. The natures of the X and Y atoms not only affect the relative stability of the isomers, but also the interaction sites available on the H\u003csub\u003e2\u003c/sub\u003eXY molecule. For all the systems considered in this study, a covalent structure was obtained from a non-covalent isomeric form involving a double π-hole interaction. Such a covalent structure corresponds to the global minimum for the (SO\u003csub\u003e3\u003c/sub\u003e)(H\u003csub\u003e2\u003c/sub\u003eCS), (SO\u003csub\u003e3\u003c/sub\u003e)(H\u003csub\u003e2\u003c/sub\u003eSiO) and (SO\u003csub\u003e3\u003c/sub\u003e)(H\u003csub\u003e2\u003c/sub\u003eSiS) complexes, and a local minimum for the (SO\u003csub\u003e3\u003c/sub\u003e)(H\u003csub\u003e2\u003c/sub\u003eCO) complex. The usefulness of physically-relevant topological tools for a thorough characterisation of the monomers prior to a search for the isomeric forms of a complex is once again demonstrated.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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","url":"https://figshare.com/collections/Double_hole_tetrel_chalcogen_interactions_can_lead_to_stable_molecular_heterodimer/2166839","contentUrl":null,"metadataVersion":4,"schemaVersion":"http://datacite.org/schema/kernel-4","source":"api","isActive":true,"state":"findable","reason":null,"viewCount":0,"viewsOverTime":[],"downloadCount":0,"downloadsOverTime":[],"referenceCount":0,"citationCount":0,"citationsOverTime":[],"partCount":0,"partOfCount":0,"versionCount":0,"versionOfCount":0,"created":"2015-12-17T15:23:51.000Z","registered":"2015-12-17T15:23:52.000Z","published":"2015","updated":"2024-12-15T12:13:34.000Z"},"relationships":{"client":{"data":{"id":"figshare.ars","type":"clients"}},"provider":{"data":{"id":"otjm","type":"providers"}},"media":{"data":{"id":"10.6084/m9.figshare.c.2166839","type":"media"}},"references":{"data":[]},"citations":{"data":[]},"parts":{"data":[]},"partOf":{"data":[]},"versions":{"data":[]},"versionOf":{"data":[]}}}}