BOND-STRETCH ISOMERISM AND THE FULLERENES
It is argued that because many fullerene molecular graphs admit multiple totally symmetric Kekulé structures, the fullerene class of molecules may provide examples of bond-stretch isomerism (π-tautomerism). Calculations on the prototype D2 isomer of C28 demonstrate the existence on the potential sur...
| Main Authors: | , , , |
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| Format: | Journal article |
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1994
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| _version_ | 1826295802353418240 |
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| author | Austin, S Baker, J Fowler, P Manolopoulos, D |
| author_facet | Austin, S Baker, J Fowler, P Manolopoulos, D |
| author_sort | Austin, S |
| collection | OXFORD |
| description | It is argued that because many fullerene molecular graphs admit multiple totally symmetric Kekulé structures, the fullerene class of molecules may provide examples of bond-stretch isomerism (π-tautomerism). Calculations on the prototype D2 isomer of C28 demonstrate the existence on the potential surface for 28 carbon atoms of at least three enantiomorphic pairs of fullerene minima of this symmetry, all with the same connectivity. The three patterns of long and short bonds in these isomers are 'orthogonal' in that any one CC bond is formally double in precisely one and formally single in precisely two of the structures. |
| first_indexed | 2024-03-07T04:06:39Z |
| format | Journal article |
| id | oxford-uuid:c665e1fd-1364-4732-941c-f71ebd05f53c |
| institution | University of Oxford |
| last_indexed | 2024-03-07T04:06:39Z |
| publishDate | 1994 |
| record_format | dspace |
| spelling | oxford-uuid:c665e1fd-1364-4732-941c-f71ebd05f53c2022-03-27T06:37:48ZBOND-STRETCH ISOMERISM AND THE FULLERENESJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:c665e1fd-1364-4732-941c-f71ebd05f53cSymplectic Elements at Oxford1994Austin, SBaker, JFowler, PManolopoulos, DIt is argued that because many fullerene molecular graphs admit multiple totally symmetric Kekulé structures, the fullerene class of molecules may provide examples of bond-stretch isomerism (π-tautomerism). Calculations on the prototype D2 isomer of C28 demonstrate the existence on the potential surface for 28 carbon atoms of at least three enantiomorphic pairs of fullerene minima of this symmetry, all with the same connectivity. The three patterns of long and short bonds in these isomers are 'orthogonal' in that any one CC bond is formally double in precisely one and formally single in precisely two of the structures. |
| spellingShingle | Austin, S Baker, J Fowler, P Manolopoulos, D BOND-STRETCH ISOMERISM AND THE FULLERENES |
| title | BOND-STRETCH ISOMERISM AND THE FULLERENES |
| title_full | BOND-STRETCH ISOMERISM AND THE FULLERENES |
| title_fullStr | BOND-STRETCH ISOMERISM AND THE FULLERENES |
| title_full_unstemmed | BOND-STRETCH ISOMERISM AND THE FULLERENES |
| title_short | BOND-STRETCH ISOMERISM AND THE FULLERENES |
| title_sort | bond stretch isomerism and the fullerenes |
| work_keys_str_mv | AT austins bondstretchisomerismandthefullerenes AT bakerj bondstretchisomerismandthefullerenes AT fowlerp bondstretchisomerismandthefullerenes AT manolopoulosd bondstretchisomerismandthefullerenes |