{"data":{"id":"10.6084/m9.figshare.c.1989401","type":"dois","attributes":{"doi":"10.6084/m9.figshare.c.1989401","prefix":"10.6084","suffix":"m9.figshare.c.1989401","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":2015,"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":"2015-12-05","dateType":"Created"},{"date":"2019-08-19","dateType":"Updated"},{"date":"2015","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":"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":"https://tandf.figshare.com/collections/Elucidation_of_hydrogen_release_mechanism_from_methylamine_in_the_presence_of_borane_alane_diborane_dialane_and_borane_alane/1989401","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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