Tunnelling in cyclocarbenes: an application of Semiclassical Transition State Theory in reduced dimensions
Methods to calculate rates of chemical reactions ab initio, in reduced dimensions, using Semiclassical Transition State Theory have recently been formulated. Here we further develop its application to unimolecular reactions where the choice of active degrees of freedom is not clear a priori. We desc...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
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Elsevier
2019
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| _version_ | 1797092157764403200 |
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| author | Burd, TAH Shan, X Clary, DC |
| author_facet | Burd, TAH Shan, X Clary, DC |
| author_sort | Burd, TAH |
| collection | OXFORD |
| description | Methods to calculate rates of chemical reactions ab initio, in reduced dimensions, using Semiclassical Transition State Theory have recently been formulated. Here we further develop its application to unimolecular reactions where the choice of active degrees of freedom is not clear a priori. We describe in more detail a procedure to determine which degrees of freedom must be accounted for explicitly in the reduced dimensionality framework, and illustrate its success on a hydrogen transfer reaction of a cyclocarbene species. |
| first_indexed | 2024-03-07T03:42:14Z |
| format | Journal article |
| id | oxford-uuid:be4ad3b7-866e-461c-b2cf-948e95c25427 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T03:42:14Z |
| publishDate | 2019 |
| publisher | Elsevier |
| record_format | dspace |
| spelling | oxford-uuid:be4ad3b7-866e-461c-b2cf-948e95c254272022-03-27T05:38:15ZTunnelling in cyclocarbenes: an application of Semiclassical Transition State Theory in reduced dimensionsJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:be4ad3b7-866e-461c-b2cf-948e95c25427EnglishSymplectic Elements at OxfordElsevier2019Burd, TAHShan, XClary, DCMethods to calculate rates of chemical reactions ab initio, in reduced dimensions, using Semiclassical Transition State Theory have recently been formulated. Here we further develop its application to unimolecular reactions where the choice of active degrees of freedom is not clear a priori. We describe in more detail a procedure to determine which degrees of freedom must be accounted for explicitly in the reduced dimensionality framework, and illustrate its success on a hydrogen transfer reaction of a cyclocarbene species. |
| spellingShingle | Burd, TAH Shan, X Clary, DC Tunnelling in cyclocarbenes: an application of Semiclassical Transition State Theory in reduced dimensions |
| title | Tunnelling in cyclocarbenes: an application of Semiclassical Transition State Theory in reduced dimensions |
| title_full | Tunnelling in cyclocarbenes: an application of Semiclassical Transition State Theory in reduced dimensions |
| title_fullStr | Tunnelling in cyclocarbenes: an application of Semiclassical Transition State Theory in reduced dimensions |
| title_full_unstemmed | Tunnelling in cyclocarbenes: an application of Semiclassical Transition State Theory in reduced dimensions |
| title_short | Tunnelling in cyclocarbenes: an application of Semiclassical Transition State Theory in reduced dimensions |
| title_sort | tunnelling in cyclocarbenes an application of semiclassical transition state theory in reduced dimensions |
| work_keys_str_mv | AT burdtah tunnellingincyclocarbenesanapplicationofsemiclassicaltransitionstatetheoryinreduceddimensions AT shanx tunnellingincyclocarbenesanapplicationofsemiclassicaltransitionstatetheoryinreduceddimensions AT clarydc tunnellingincyclocarbenesanapplicationofsemiclassicaltransitionstatetheoryinreduceddimensions |