| | 1 | Author
| Zoran Marković, Stanimir Konstantinović, Ivan Gutman | Requires cookie* | | | Title
| The Dependence of Vicinal Proton-Proton Coupling Constants of Norbomenes on Molecular Structure  | | | | Abstract
| A modification of the Karplus equation, containing four mutually independent structural terms and five adjustable parameters, is put forward. The new structural factor, intro-duced into this modification is sin {6 1 -I-6 2)/2. The new equa-tion reproduces experimental NMR vicinal coupling con-stants of norbornenes with a standard deviation of about 0.45 Hz. | | | |
Reference
| Z. Naturforsch. 51a, 1042—1044 (1996); received April 27 1996 | | | |
Published
| 1996 | | | |
Keywords
| Norbornenes, Coupling Constants, Molecular Mechanics, Karplus Equation, NMR | | | |
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| default:Reihe_A/51/ZNA-1996-51a-1042_n.pdf | | | | Identifier
| ZNA-1996-51a-1042_n | | | | Volume
| 51 | |
| 2 | Author
| Ulrich Burkert | Requires cookie* | | | Title
| The Conformations of Oxacyclooctanes | | | | Abstract
| The geometries and energies of the conformers of oxocane, the isomeric di-and trioxocanes, and of 1,3,5,7-tetroxocane were calculated by molec-ular mechanics. A boat-chair conformation was preferred by all molecules. From the preference of oxygen in the boat-chair conformations of oxocane (position 3 over 1 over 4) the preferred boat-chair form of all other oxocanes can be derived. The results are compared to experi-mental data, which in part can be reinterpreted. Additional CNDO/2 and MINDO/3 calculations were performed for 1,3,5,7-tetroxocane. | | | |
Reference
| Z. Naturforsch. 35b, 1479—1481 (1980); received July 18 1980 | | | |
Published
| 1980 | | | |
Keywords
| Molecular Mechanics, Force Field Calculations, Oxocanes, Cyclooctane, Conformational Analysis | | | |
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| default:Reihe_B/35/ZNB-1980-35b-1479_n.pdf | | | | Identifier
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| 35 | |
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