Cremer, Dieter, Dick, Bernhard and Christeu, Dines (1984) Theoretical determination of molecular structure and conformation. Part 12. Puckering of 1,3,5-cycloheptatriene, 1H-azepine, oxepine and their norcaradienic valence tautomers. Theochem. Journal of Molecular Structure 19 (3-4), pp. 277-291.
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Abstract
RHF calcns. have been carried out for 1,3,5-cycloheptatriene, norcaradiene, 1H-azepine, benzenimine (azanorcaradiene), oxepin and benzene oxide (oxanorcaradiene) employing the STO-3G, 4-31G and 6-31G* basis sets. Theor. geometries, conformation and barriers to ring inversion have been obtained and compared with the available exptl. structural data. The cyclotrienes possess a boat conformation ...
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| Item type: | Article | ||||||
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| Date: | 1984 | ||||||
| Additional Information (public): | CAN 102:94944 22-2 Physical Organic Chemistry 291-70-3; 544-25-2; 1488-25-1; 12764-48-6; 14515-09-4; 57784-62-0 Role: PRP (Properties) (geometry and conformation of) | ||||||
| Institutions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Chair of Chemistry III - Physical Chemistry (Molecular Spectroscopy and Photochemistry) > Prof. Dr. Bernhard Dick | ||||||
| Identification Number: |
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| Keywords: | Transition state structure (conformation inversion in cyclohexatriene, azepine, oxepin and their norcaradienic valence tautomers); Inertia (moment of, with cyclohexatrienes); Molecular orbital (of cycloheptatriene, azepine, oxepin and their norcaradienic valence tautomers); Conformation and Conformers; Molecular structure (of cycloheptatriene, azepine, oxepin, and their norcaradienic valence tautomers); Potential barrier (inversional, of cycloheptatriene, azepine, oxepin, and their norcaradienic valence tautomers); MO cycloheptatriene azepine oxepin; geometry cycloheptatriene azepine oxepin; conformation cycloheptatriene azepine oxepin; inversion barrier cycloheptatriene azepine oxepin | ||||||
| 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 | ||||||
| Item ID: | 5493 |
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