{"data":{"id":"10.6084/m9.figshare.c.3141799","type":"dois","attributes":{"doi":"10.6084/m9.figshare.c.3141799","prefix":"10.6084","suffix":"m9.figshare.c.3141799","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Cooper, David L.","nameType":"Personal","givenName":"David L.","familyName":"Cooper","affiliation":[],"nameIdentifiers":[]},{"name":"Ponec, Robert","nameType":"Personal","givenName":"Robert","familyName":"Ponec","affiliation":[],"nameIdentifiers":[]},{"name":"Kohout, Miroslav","nameType":"Personal","givenName":"Miroslav","familyName":"Kohout","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"New insights from domain-averaged Fermi holes and bond order analysis into the bonding conundrum in C\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":"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":"59999 Environmental Sciences not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Earth and related environmental sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Earth and related environmental sciences","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Hematology"}],"contributors":[],"dates":[{"date":"2016-04-11","dateType":"Created"},{"date":"2016-06-02","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":"10.1080/00268976.2015.1112925","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":[],"formats":[],"version":null,"rightsList":[{"rights":"CC-BY","rightsUri":"http://creativecommons.org/licenses/by/3.0/us"}],"descriptions":[{"description":"The bonding in the ground state of C\u003csub\u003e2\u003c/sub\u003e is examined using a combined approach based on the analysis of domain-averaged Fermi holes and of the contributions to covalent bond orders that can be associated with individual localised natural orbitals. The σ system in this molecule turns out to be particularly sensitive, evolving from a description that includes a fairly traditional shared electron pair σ bond, for a range of intermediate nuclear separations, to a somewhat different situation near equilibrium geometry, where non-classical repulsive interactions are particularly important. The various results provide further support for the view that the electronic structure of this molecule sufficiently exceeds the scope of traditional bonding paradigms that attempts to classify the bonding in terms of a classical bond multiplicity are highly questionable.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"PD94bWwgdmVyc2lvbj0iMS4wIiBlbmNvZGluZz0iVVRGLTgiPz4KPHJlc291cmNlIHhtbG5zOnhzaT0iaHR0cDovL3d3dy53My5vcmcvMjAwMS9YTUxTY2hlbWEtaW5zdGFuY2UiIHhtbG5zPSJodHRwOi8vZGF0YWNpdGUub3JnL3NjaGVtYS9rZXJuZWwtNCIgeHNpOnNjaGVtYUxvY2F0aW9uPSJodHRwOi8vZGF0YWNpdGUub3JnL3NjaGVtYS9rZXJuZWwtNCBodHRwOi8vc2NoZW1hLmRhdGFjaXRlLm9yZy9tZXRhL2tlcm5lbC00L21ldGFkYXRhLnhzZCI+CiAgPGlkZW50aWZpZXIgaWRlbnRpZmllclR5cGU9IkRPSSI+MTAuNjA4NC9NOS5GSUdTSEFSRS5DLjMxNDE3OTk8L2lkZW50aWZpZXI+CiAgPGNyZWF0b3JzPgogICAgPGNyZWF0b3I+CiAgICAgIDxjcmVhdG9yTmFtZSBuYW1lVHlwZT0iUGVyc29uYWwiPkNvb3BlciwgRGF2aWQgTC48L2NyZWF0b3JOYW1lPgogICAgICA8Z2l2ZW5OYW1lPkRhdmlkIEwuPC9naXZlbk5hbWU+CiAgICAgIDxmYW1pbHlOYW1lPkNvb3BlcjwvZmFtaWx5TmFtZT4KICAgIDwvY3JlYXRvcj4KICAgIDxjcmVhdG9yPgogICAgICA8Y3JlYXRvck5hbWUgbmFtZVR5cGU9IlBlcnNvbmFsIj5Qb25lYywgUm9iZXJ0PC9jcmVhdG9yTmFtZT4KICAgICAgPGdpdmVuTmFtZT5Sb2JlcnQ8L2dpdmVuTmFtZT4KICAgICAgPGZhbWlseU5hbWU+UG9uZWM8L2ZhbWlseU5hbWU+CiAgICA8L2NyZWF0b3I+CiAgICA8Y3JlYXRvcj4KICAgICAgPGNyZWF0b3JOYW1lIG5hbWVUeXBlPSJQZXJzb25hbCI+S29ob3V0LCBNaXJvc2xhdjwvY3JlYXRvck5hbWU+CiAgICAgIDxnaXZlbk5hbWU+TWlyb3NsYXY8L2dpdmVuTmFtZT4KICAgICAgPGZhbWlseU5hbWU+S29ob3V0PC9mYW1pbHlOYW1lPgogICAgPC9jcmVhdG9yPgogIDwvY3JlYXRvcnM+CiAgPHRpdGxlcz4KICAgIDx0aXRsZT5OZXcgaW5zaWdodHMgZnJvbSBkb21haW4tYXZlcmFnZWQgRmVybWkgaG9sZXMgYW5kIGJvbmQgb3JkZXIgYW5hbHlzaXMgaW50byB0aGUgYm9uZGluZyBjb251bmRydW0gaW4gQyZsdDtzdWImZ3Q7MiZsdDsvc3ViJmd0OzwvdGl0bGU+CiAgPC90aXRsZXM+CiAgPHB1Ymxpc2hlcj5GaWdzaGFyZTwvcHVibGlzaGVyPgogIDxwdWJsaWNhdGlvblllYXI+MjAxNjwvcHVibGljYXRpb25ZZWFyPgogIDxyZXNvdXJjZVR5cGUgcmVzb3VyY2VUeXBlR2VuZXJhbD0iQ29sbGVjdGlvbiI+Q29sbGVjdGlvbjwvcmVzb3VyY2VUeXBlPgogIDxzdWJqZWN0cz4KICAgIDxzdWJqZWN0PkJpb3BoeXNpY3M8L3N1YmplY3Q+CiAgICA8c3ViamVjdD5CaW9jaGVtaXN0cnk8L3N1YmplY3Q+CiAgICA8c3ViamVjdCBzdWJqZWN0U2NoZW1lPSJGT1IiPjI5OTk5IFBoeXNpY2FsIFNjaWVuY2VzIG5vdCBlbHNld2hlcmUgY2xhc3NpZmllZDwvc3ViamVjdD4KICAgIDxzdWJqZWN0IHN1YmplY3RTY2hlbWU9IkZpZWxkcyBvZiBTY2llbmNlIGFuZCBUZWNobm9sb2d5IChGT1MpIiBzY2hlbWVVUkk9Imh0dHA6Ly93d3cub2VjZC5vcmcvc2NpZW5jZS9pbm5vLzM4MjM1MTQ3LnBkZiI+Rk9TOiBQaHlzaWNhbCBzY2llbmNlczwvc3ViamVjdD4KICAgIDxzdWJqZWN0IHN1YmplY3RTY2hlbWU9IkZpZWxkcyBvZiBTY2llbmNlIGFuZCBUZWNobm9sb2d5IChGT1MpIj5GT1M6IFBoeXNpY2FsIHNjaWVuY2VzPC9zdWJqZWN0PgogICAgPHN1YmplY3Q+QmlvdGVjaG5vbG9neTwvc3ViamVjdD4KICAgIDxzdWJqZWN0PkV2b2x1dGlvbmFyeSBCaW9sb2d5PC9zdWJqZWN0PgogICAgPHN1YmplY3Qgc3ViamVjdFNjaGVtZT0iRmllbGRzIG9mIFNjaWVuY2UgYW5kIFRlY2hub2xvZ3kgKEZPUykiIHNjaGVtZVVSST0iaHR0cDovL3d3dy5vZWNkLm9yZy9zY2llbmNlL2lubm8vMzgyMzUxNDcucGRmIj5GT1M6IEJpb2xvZ2ljYWwgc2NpZW5jZXM8L3N1YmplY3Q+CiAgICA8c3ViamVjdCBzdWJqZWN0U2NoZW1lPSJGaWVsZHMgb2YgU2NpZW5jZSBhbmQgVGVjaG5vbG9neSAoRk9TKSI+Rk9TOiBCaW9sb2dpY2FsIHNjaWVuY2VzPC9zdWJqZWN0PgogICAgPHN1YmplY3Qgc3ViamVjdFNjaGVtZT0iRk9SIj41OTk5OSBFbnZpcm9ubWVudGFsIFNjaWVuY2VzIG5vdCBlbHNld2hlcmUgY2xhc3NpZmllZDwvc3ViamVjdD4KICAgIDxzdWJqZWN0IHN1YmplY3RTY2hlbWU9IkZpZWxkcyBvZiBTY2llbmNlIGFuZCBUZWNobm9sb2d5IChGT1MpIiBzY2hlbWVVUkk9Imh0dHA6Ly93d3cub2VjZC5vcmcvc2NpZW5jZS9pbm5vLzM4MjM1MTQ3LnBkZiI+Rk9TOiBFYXJ0aCBhbmQgcmVsYXRlZCBlbnZpcm9ubWVudGFsIHNjaWVuY2VzPC9zdWJqZWN0PgogICAgPHN1YmplY3Qgc3ViamVjdFNjaGVtZT0iRmllbGRzIG9mIFNjaWVuY2UgYW5kIFRlY2hub2xvZ3kgKEZPUykiPkZPUzogRWFydGggYW5kIHJlbGF0ZWQgZW52aXJvbm1lbnRhbCBzY2llbmNlczwvc3ViamVjdD4KICAgIDxzdWJqZWN0PkhlbWF0b2xvZ3k8L3N1YmplY3Q+CiAgPC9zdWJqZWN0cz4KICA8ZGF0ZXM+CiAgICA8ZGF0ZSBkYXRlVHlwZT0iQ3JlYXRlZCI+MjAxNi0wNC0xMTwvZGF0ZT4KICAgIDxkYXRlIGRhdGVUeXBlPSJVcGRhdGVkIj4yMDE2LTA2LTAyPC9kYXRlPgogICAgPGRhdGUgZGF0ZVR5cGU9Iklzc3VlZCI+MjAxNjwvZGF0ZT4KICA8L2RhdGVzPgogIDxyZWxhdGVkSWRlbnRpZmllcnM+CiAgICA8cmVsYXRlZElkZW50aWZpZXIgcmVsYXRlZElkZW50aWZpZXJUeXBlPSJET0kiIHJlbGF0aW9uVHlwZT0iSXNTdXBwbGVtZW50VG8iPjEwLjEwODAvMDAyNjg5NzYuMjAxNS4xMTEyOTI1PC9yZWxhdGVkSWRlbnRpZmllcj4KICA8L3JlbGF0ZWRJZGVudGlmaWVycz4KICA8c2l6ZXMvPgogIDxmb3JtYXRzLz4KICA8dmVyc2lvbi8+CiAgPHJpZ2h0c0xpc3Q+CiAgICA8cmlnaHRzIHJpZ2h0c1VSST0iaHR0cDovL2NyZWF0aXZlY29tbW9ucy5vcmcvbGljZW5zZXMvYnkvMy4wL3VzIj5DQy1CWTwvcmlnaHRzPgogIDwvcmlnaHRzTGlzdD4KICA8ZGVzY3JpcHRpb25zPgogICAgPGRlc2NyaXB0aW9uIGRlc2NyaXB0aW9uVHlwZT0iQWJzdHJhY3QiPlRoZSBib25kaW5nIGluIHRoZSBncm91bmQgc3RhdGUgb2YgQyZsdDtzdWImZ3Q7MiZsdDsvc3ViJmd0OyBpcyBleGFtaW5lZCB1c2luZyBhIGNvbWJpbmVkIGFwcHJvYWNoIGJhc2VkIG9uIHRoZSBhbmFseXNpcyBvZiBkb21haW4tYXZlcmFnZWQgRmVybWkgaG9sZXMgYW5kIG9mIHRoZSBjb250cmlidXRpb25zIHRvIGNvdmFsZW50IGJvbmQgb3JkZXJzIHRoYXQgY2FuIGJlIGFzc29jaWF0ZWQgd2l0aCBpbmRpdmlkdWFsIGxvY2FsaXNlZCBuYXR1cmFsIG9yYml0YWxzLiBUaGUgz4Mgc3lzdGVtIGluIHRoaXMgbW9sZWN1bGUgdHVybnMgb3V0IHRvIGJlIHBhcnRpY3VsYXJseSBzZW5zaXRpdmUsIGV2b2x2aW5nIGZyb20gYSBkZXNjcmlwdGlvbiB0aGF0IGluY2x1ZGVzIGEgZmFpcmx5IHRyYWRpdGlvbmFsIHNoYXJlZCBlbGVjdHJvbiBwYWlyIM+DIGJvbmQsIGZvciBhIHJhbmdlIG9mIGludGVybWVkaWF0ZSBudWNsZWFyIHNlcGFyYXRpb25zLCB0byBhIHNvbWV3aGF0IGRpZmZlcmVudCBzaXR1YXRpb24gbmVhciBlcXVpbGlicml1bSBnZW9tZXRyeSwgd2hlcmUgbm9uLWNsYXNzaWNhbCByZXB1bHNpdmUgaW50ZXJhY3Rpb25zIGFyZSBwYXJ0aWN1bGFybHkgaW1wb3J0YW50LiBUaGUgdmFyaW91cyByZXN1bHRzIHByb3ZpZGUgZnVydGhlciBzdXBwb3J0IGZvciB0aGUgdmlldyB0aGF0IHRoZSBlbGVjdHJvbmljIHN0cnVjdHVyZSBvZiB0aGlzIG1vbGVjdWxlIHN1ZmZpY2llbnRseSBleGNlZWRzIHRoZSBzY29wZSBvZiB0cmFkaXRpb25hbCBib25kaW5nIHBhcmFkaWdtcyB0aGF0IGF0dGVtcHRzIHRvIGNsYXNzaWZ5IHRoZSBib25kaW5nIGluIHRlcm1zIG9mIGEgY2xhc3NpY2FsIGJvbmQgbXVsdGlwbGljaXR5IGFyZSBoaWdobHkgcXVlc3Rpb25hYmxlLjwvZGVzY3JpcHRpb24+CiAgPC9kZXNjcmlwdGlvbnM+CjwvcmVzb3VyY2U+Cg==","url":"https://figshare.com/collections/New_insights_from_domain_averaged_Fermi_holes_and_bond_order_analysis_into_the_bonding_conundrum_in_C_sub_2_sub_/3141799","contentUrl":null,"metadataVersion":2,"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":"2016-04-11T19:37:14.000Z","registered":"2016-04-11T19:37:15.000Z","published":"2016","updated":"2024-12-14T13:01:15.000Z"},"relationships":{"client":{"data":{"id":"figshare.ars","type":"clients"}},"provider":{"data":{"id":"otjm","type":"providers"}},"media":{"data":{"id":"10.6084/m9.figshare.c.3141799","type":"media"}},"references":{"data":[]},"citations":{"data":[]},"parts":{"data":[]},"partOf":{"data":[]},"versions":{"data":[]},"versionOf":{"data":[]}}}}