{"data":{"id":"10.6084/m9.figshare.1132644.v3","type":"dois","attributes":{"doi":"10.6084/m9.figshare.1132644.v3","prefix":"10.6084","suffix":"m9.figshare.1132644.v3","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Wang, Li","givenName":"Li","familyName":"Wang","affiliation":[],"nameIdentifiers":[]},{"name":"Zhang, Ting","givenName":"Ting","familyName":"Zhang","affiliation":[],"nameIdentifiers":[]},{"name":"He, Hongqing","givenName":"Hongqing","familyName":"He","affiliation":[],"nameIdentifiers":[]},{"name":"Zhang, Jinglai","givenName":"Jinglai","familyName":"Zhang","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"Elucidation of hydrogen-release mechanism from methylamine in the presence of borane, alane, diborane, dialane, and borane–alane"}],"publisher":"Taylor \u0026 Francis","container":{},"publicationYear":2014,"subjects":[{"subject":"Hematology"},{"subject":"Cancer"},{"subject":"Developmental Biology"},{"subject":"Mathematics"},{"subject":"FOS: Mathematics","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Biological Sciences"},{"subject":"Ecology"},{"subject":"FOS: Biological sciences","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Chemistry"},{"subject":"Evolutionary Biology"},{"subject":"Pharmacology"},{"subject":"Genetics"},{"subject":"Cell Biology"},{"subject":"Physics"},{"subject":"Biophysics"}],"contributors":[],"dates":[{"date":"2014-12-13","dateType":"Created"},{"date":"2023-07-06","dateType":"Updated"},{"date":"2014","dateType":"Issued"}],"language":null,"types":{"ris":"DATA","bibtex":"misc","citeproc":"dataset","schemaOrg":"Dataset","resourceType":"Dataset","resourceTypeGeneral":"Dataset"},"relatedIdentifiers":[{"relationType":"IsPreviousVersionOf","relatedIdentifier":"10.6084/m9.figshare.1132644","relatedIdentifierType":"DOI"},{"relationType":"IsSupplementTo","relatedIdentifier":"10.1080/00268976.2014.944952","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":["19882906 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 mechanisms of hydrogen release from methylamine with or without borane, alane, diborane, dialane, and borane–alane are theoretically explored. Geometries of stationary points are optimised at the MP2/aug-cc-pVDZ level and energy profiles are refined at the CCSD(T)/aug-cc-pVTZ level based on the second-order Møller–Plesset (MP2) optimised geometries. H\u003csub\u003e2\u003c/sub\u003e elimination is impossible from the unimolecular CH\u003csub\u003e3\u003c/sub\u003eNH\u003csub\u003e2\u003c/sub\u003e because of a high energy barrier. The results show that all catalysts can facilitate H\u003csub\u003e2\u003c/sub\u003e loss from CH\u003csub\u003e3\u003c/sub\u003eNH\u003csub\u003e2\u003c/sub\u003e. However, borane or alane has no real catalytic effect because the H\u003csub\u003e2\u003c/sub\u003e release is not preferred as compared with the B–N or Al–N bond cleavage once a corresponding adduct is formed. The diborane, dialane, and borane–alane will lead to a substantial reduction of energy barrier as a bifunctional catalyst. The similar and distinct points among various catalysts are compared. Hydrogen bond and six-membered ring formation are two crucial factors to decrease the energy barriers.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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","url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