{"data":{"id":"10.6084/m9.figshare.1088261","type":"dois","attributes":{"doi":"10.6084/m9.figshare.1088261","prefix":"10.6084","suffix":"m9.figshare.1088261","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Saheb, Vahid","nameType":"Personal","givenName":"Vahid","familyName":"Saheb","affiliation":[],"nameIdentifiers":[]},{"name":"Yazdi, Sanaz Dayani","nameType":"Personal","givenName":"Sanaz Dayani","familyName":"Yazdi","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"Hydrogen abstraction reactions of hydroxyl radicals with 1,1,2,2-tetrachloroethane, 1,1,1,2-tetrachloroethane and pentachloroethane studied by using semi-classical transition state theory"}],"publisher":"Taylor \u0026 Francis","container":{},"publicationYear":2014,"subjects":[{"subject":"Inorganic Chemistry"},{"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":"Cancer"},{"subject":"Mathematics"},{"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":"Biological Sciences"},{"subject":"Chemistry"},{"subject":"Biophysics"}],"contributors":[],"dates":[{"date":"2014-06-30","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":"10.1080/00268976.2014.924632","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":["34403808 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":"The hydrogen abstraction reactions by OH radicals from CHCl\u003csub\u003e2\u003c/sub\u003eCHCl\u003csub\u003e2\u003c/sub\u003e (R1), CH\u003csub\u003e2\u003c/sub\u003eClCCl\u003csub\u003e3\u003c/sub\u003e (R2) and C\u003csub\u003e2\u003c/sub\u003eHCl\u003csub\u003e5\u003c/sub\u003e (R3) are investigated theoretically by semi-classical transition state theory. Many high-level density functional, \u003ci\u003eab initio\u003c/i\u003e and combinatory electronic structure calculation methods are used to evaluate the energies and ro-vibrational properties of the stationary points for the title reactions. \u003ci\u003ex\u003csub\u003eij\u003c/sub\u003e\u003c/i\u003e vibrational anharmonicity coefficients, needed for semi-classical transition state theory, are calculated at the KMLYP/cc-pVTZ level of theory. Thermal rate coefficients are computed over the temperature range from 200 to 2000 K and compared with available experimental data. The computed rate constants for the reactions R1, R2 and R3 are fitted to the equation \u003ci\u003ek\u003c/i\u003e(\u003ci\u003eT\u003c/i\u003e) = \u003ci\u003eAT\u003csup\u003en\u003c/sup\u003e\u003c/i\u003eexp [ − \u003ci\u003eE\u003c/i\u003e(\u003ci\u003eT\u003c/i\u003e + \u003ci\u003eT\u003c/i\u003e\u003csub\u003e0\u003c/sub\u003e)/(\u003ci\u003eT\u003c/i\u003e\u003csup\u003e2\u003c/sup\u003e + \u003ci\u003eT\u003c/i\u003e\u003csup\u003e2\u003c/sup\u003e\u003csub\u003e0\u003c/sub\u003e)].","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"PD94bWwgdmVyc2lvbj0iMS4wIiBlbmNvZGluZz0iVVRGLTgiPz4KPHJlc291cmNlIHhtbG5zPSJodHRwOi8vZGF0YWNpdGUub3JnL3NjaGVtYS9rZXJuZWwtNCIgeG1sbnM6eHNpPSJodHRwOi8vd3d3LnczLm9yZy8yMDAxL1hNTFNjaGVtYS1pbnN0YW5jZSIgeHNpOnNjaGVtYUxvY2F0aW9uPSJodHRwOi8vZGF0YWNpdGUub3JnL3NjaGVtYS9rZXJuZWwtNCBodHRwOi8vc2NoZW1hLmRhdGFjaXRlLm9yZy9tZXRhL2tlcm5lbC00LjEvbWV0YWRhdGEueHNkIj4KICA8aWRlbnRpZmllciBpZGVudGlmaWVyVHlwZT0iRE9JIj4xMC42MDg0L005LkZJR1NIQVJFLjEwODgyNjE8L2lkZW50aWZpZXI+CiAgPGNyZWF0b3JzPgogICAgPGNyZWF0b3I+CiAgICAgIDxjcmVhdG9yTmFtZT5WYWhpZCBTYWhlYjwvY3JlYXRvck5hbWU+CiAgICA8L2NyZWF0b3I+CiAgICA8Y3JlYXRvcj4KICAgICAgPGNyZWF0b3JOYW1lPlNhbmF6IERheWFuaSBZYXpkaTwvY3JlYXRvck5hbWU+CiAgICA8L2NyZWF0b3I+CiAgPC9jcmVhdG9ycz4KICA8dGl0bGVzPgogICAgPHRpdGxlPkh5ZHJvZ2VuIGFic3RyYWN0aW9uIHJlYWN0aW9ucyBvZiBoeWRyb3h5bCByYWRpY2FscyB3aXRoIDEsMSwyLDItdGV0cmFjaGxvcm9ldGhhbmUsIDEsMSwxLDItdGV0cmFjaGxvcm9ldGhhbmUgYW5kIHBlbnRhY2hsb3JvZXRoYW5lIHN0dWRpZWQgYnkgdXNpbmcgc2VtaS1jbGFzc2ljYWwgdHJhbnNpdGlvbiBzdGF0ZSB0aGVvcnk8L3RpdGxlPgogIDwvdGl0bGVzPgogIDxkZXNjcmlwdGlvbnM+CiAgICA8ZGVzY3JpcHRpb24gZGVzY3JpcHRpb25UeXBlPSJBYnN0cmFjdCI+Jmx0O2RpdiZndDsmbHQ7cCZndDtUaGUgaHlkcm9nZW4gYWJzdHJhY3Rpb24gcmVhY3Rpb25zIGJ5IE9IIHJhZGljYWxzIGZyb20gQ0hDbCZsdDtzdWImZ3Q7MiZsdDsvc3ViJmd0O0NIQ2wmbHQ7c3ViJmd0OzImbHQ7L3N1YiZndDsgKFIxKSwgQ0gmbHQ7c3ViJmd0OzImbHQ7L3N1YiZndDtDbENDbCZsdDtzdWImZ3Q7MyZsdDsvc3ViJmd0OyAoUjIpIGFuZCBDJmx0O3N1YiZndDsyJmx0Oy9zdWImZ3Q7SENsJmx0O3N1YiZndDs1Jmx0Oy9zdWImZ3Q7IChSMykgYXJlIGludmVzdGlnYXRlZCB0aGVvcmV0aWNhbGx5IGJ5IHNlbWktY2xhc3NpY2FsIHRyYW5zaXRpb24gc3RhdGUgdGhlb3J5LiBNYW55IGhpZ2gtbGV2ZWwgZGVuc2l0eSBmdW5jdGlvbmFsLCAmbHQ7aSZndDthYiBpbml0aW8mbHQ7L2kmZ3Q7IGFuZCBjb21iaW5hdG9yeSBlbGVjdHJvbmljIHN0cnVjdHVyZSBjYWxjdWxhdGlvbiBtZXRob2RzIGFyZSB1c2VkIHRvIGV2YWx1YXRlIHRoZSBlbmVyZ2llcyBhbmQgcm8tdmlicmF0aW9uYWwgcHJvcGVydGllcyBvZiB0aGUgc3RhdGlvbmFyeSBwb2ludHMgZm9yIHRoZSB0aXRsZSByZWFjdGlvbnMuICZsdDtpJmd0O3gmbHQ7c3ViJmd0O2lqJmx0Oy9zdWImZ3Q7Jmx0Oy9pJmd0OyB2aWJyYXRpb25hbCBhbmhhcm1vbmljaXR5IGNvZWZmaWNpZW50cywgbmVlZGVkIGZvciBzZW1pLWNsYXNzaWNhbCB0cmFuc2l0aW9uIHN0YXRlIHRoZW9yeSwgYXJlIGNhbGN1bGF0ZWQgYXQgdGhlIEtNTFlQL2NjLXBWVFogbGV2ZWwgb2YgdGhlb3J5LiBUaGVybWFsIHJhdGUgY29lZmZpY2llbnRzIGFyZSBjb21wdXRlZCBvdmVyIHRoZSB0ZW1wZXJhdHVyZSByYW5nZSBmcm9tIDIwMCB0byAyMDAwwqBLIGFuZCBjb21wYXJlZCB3aXRoIGF2YWlsYWJsZSBleHBlcmltZW50YWwgZGF0YS4gVGhlIGNvbXB1dGVkIHJhdGUgY29uc3RhbnRzIGZvciB0aGUgcmVhY3Rpb25zIFIxLCBSMiBhbmQgUjMgYXJlIGZpdHRlZCB0byB0aGUgZXF1YXRpb24gJmx0O2kmZ3Q7ayZsdDsvaSZndDsoJmx0O2kmZ3Q7VCZsdDsvaSZndDspID0gJmx0O2kmZ3Q7QVQmbHQ7c3VwJmd0O24mbHQ7L3N1cCZndDsmbHQ7L2kmZ3Q7ZXhw4oCJWyDiiJIgJmx0O2kmZ3Q7RSZsdDsvaSZndDsoJmx0O2kmZ3Q7VCZsdDsvaSZndDsgKyAmbHQ7aSZndDtUJmx0Oy9pJmd0OyZsdDtzdWImZ3Q7MCZsdDsvc3ViJmd0OykvKCZsdDtpJmd0O1QmbHQ7L2kmZ3Q7Jmx0O3N1cCZndDsyJmx0Oy9zdXAmZ3Q7ICsgJmx0O2kmZ3Q7VCZsdDsvaSZndDsmbHQ7c3VwJmd0OzImbHQ7L3N1cCZndDsmbHQ7c3ViJmd0OzAmbHQ7L3N1YiZndDspXS4mbHQ7L3AmZ3Q7Jmx0Oy9kaXYmZ3Q7PC9kZXNjcmlwdGlvbj4KICA8L2Rlc2NyaXB0aW9ucz4KICA8c3ViamVjdHM+CiAgICA8c3ViamVjdD5Jbm9yZ2FuaWMgQ2hlbWlzdHJ5PC9zdWJqZWN0PgogICAgPHN1YmplY3Q+Q2FuY2VyPC9zdWJqZWN0PgogICAgPHN1YmplY3Q+TWF0aGVtYXRpY3M8L3N1YmplY3Q+CiAgICA8c3ViamVjdD5CaW9sb2dpY2FsIFNjaWVuY2VzPC9zdWJqZWN0PgogICAgPHN1YmplY3Q+Q2hlbWlzdHJ5PC9zdWJqZWN0PgogICAgPHN1YmplY3Q+QmlvcGh5c2ljczwvc3ViamVjdD4KICA8L3N1YmplY3RzPgogIDxwdWJsaXNoZXI+VGF5bG9yICZhbXA7IEZyYW5jaXM8L3B1Ymxpc2hlcj4KICA8cHVibGljYXRpb25ZZWFyPjIwMTQ8L3B1YmxpY2F0aW9uWWVhcj4KICA8ZGF0ZXM+CiAgICA8ZGF0ZSBkYXRlVHlwZT0iQ3JlYXRlZCI+MjAxNC0wNi0zMDwvZGF0ZT4KICAgIDxkYXRlIGRhdGVUeXBlPSJVcGRhdGVkIj4yMDE1LTEyLTAyPC9kYXRlPgogIDwvZGF0ZXM+CiAgPHJlc291cmNlVHlwZSByZXNvdXJjZVR5cGVHZW5lcmFsPSJEYXRhc2V0Ij5EYXRhc2V0PC9yZXNvdXJjZVR5cGU+CiAgPHNpemVzPgogICAgPHNpemU+MzQ0MDM4MDggQnl0ZXM8L3NpemU+CiAgPC9zaXplcz4KICA8cmVsYXRlZElkZW50aWZpZXJzPgogICAgPHJlbGF0ZWRJZGVudGlmaWVyIHJlbGF0ZWRJZGVudGlmaWVyVHlwZT0iRE9JIiByZWxhdGlvblR5cGU9IklzU3VwcGxlbWVudFRvIj4xMC4xMDgwLzAwMjY4OTc2LjIwMTQuOTI0NjMyPC9yZWxhdGVkSWRlbnRpZmllcj4KICA8L3JlbGF0ZWRJZGVudGlmaWVycz4KICA8cmlnaHRzTGlzdD4KICAgIDxyaWdodHMgcmlnaHRzVVJJPSJodHRwczovL2NyZWF0aXZlY29tbW9ucy5vcmcvbGljZW5zZXMvYnkvNC4wLyI+Q0MgQlkgNC4wPC9yaWdodHM+CiAgPC9yaWdodHNMaXN0Pgo8L3Jlc291cmNlPg==","url":"https://tandf.figshare.com/articles/dataset/Hydrogen_abstraction_reactions_of_hydroxyl_radicals_with_1_1_2_2_tetrachloroethane_1_1_1_2_tetrachloroethane_and_pentachloroethane_studied_by_using_semi_classical_transition_state_theory/1088261","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":[],"partCount":0,"partOfCount":0,"versionCount":0,"versionOfCount":0,"created":"2014-06-30T10:22:06.000Z","registered":"2014-06-30T10:22:07.000Z","published":"2014","updated":"2020-09-04T22:33:14.000Z"},"relationships":{"client":{"data":{"i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