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Theoretical studies on valence tautomerism between 1,6-methano[10]annulene and tricyclo[4.4.1.01,6]undeca-2,4,7,9-tetraene
Cremer, Dieter and Dick, Bernhard (1982) Theoretical studies on valence tautomerism between 1,6-methano[10]annulene and tricyclo[4.4.1.01,6]undeca-2,4,7,9-tetraene. Angewandte Chemie 94 (11), pp. 877-878.Date of publication of this fulltext: 05 Aug 2009 13:50
Article
DOI to cite this document: 10.5283/epub.5492
Abstract
The energy profiles for the valence-tautomeric equil. I.dblharw.II and III.dblharw.IV were detd. by ab initio calcns. The energy barrier for the forward and back reaction for I.dblharw.II was 7.3 and 2.3 kcal/mol; these values are .apprx.3 kcal/mol smaller than those for the III.dblharw.IV equil.
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| Item type | Article | ||||||
| Journal or Publication Title | Angewandte Chemie | ||||||
| Publisher: | Wiley-VCH | ||||||
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| Volume: | 94 | ||||||
| Number of Issue or Book Chapter: | 11 | ||||||
| Page Range: | pp. 877-878 | ||||||
| Date | 1982 | ||||||
| Additional Information (public) | CAN 98:16035 22-2 Physical Organic Chemistry 61997-35-1; 61997-37-3 Role: RCT (Reactant), RACT (Reactant or reagent) (valence isomerization of); 174-23-2; 544-25-2; 2443-46-1; 14515-09-4 Role: RCT (Reactant), RACT (Reactant or reagent) (valence isomerization of, MO calcns. in relation to) | ||||||
| Institutions | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick | ||||||
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| Keywords | Potential energy surface and hypersurface (for valence isomerization of methanoannulene and cycloheptatriene); Molecular orbital (ab initio, valence isomerization of methanoannulene and cycloheptatriene in relation to); Isomerization (valence, of methanoannulene and cycloheptatriene, MO calcns. in relation to); isomerization methanoannulene cycloheptatriene MO; potential surface isomerization methanoannulene cycloheptatriene | ||||||
| Dewey Decimal Classification | 500 Science > 540 Chemistry & allied sciences | ||||||
| Status | Published | ||||||
| Refereed | Yes, this version has been refereed | ||||||
| Created at the University of Regensburg | No | ||||||
| URN of the UB Regensburg | urn:nbn:de:bvb:355-epub-54929 | ||||||
| Item ID | 5492 |
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