Antipin, M. Y. and Timofeeva, T. V. and Yufit, D. S. and Sauer, J. (1995) Molecular structure and electron density distribution in the crystals of 3,6-dimethoxy-1,2,4,5-tetrazine and 3-phenyl-1,2,4,5-tetrazine based on X-ray diffraction data at 120 and 150 K. ''Bent'' bonds in the six-membered heterocycle. RUSSIAN CHEMICAL BULLETIN, 44 (12). pp. 2337-2345. ISSN 1066-5285, 1573-9171
Full text not available from this repository.Abstract
Characteristic features of the molecular geometry and electron density distribution in the crystals of 3,6-dimethoxy-1,2,4,5-tetrazine and 3-phenyl-1,2,4,5-tetrazine have been studied by X-ray structural analysis and quantum-chemical (RHF and MP2) and molecular mechanics (MM3) calculations. An unusual shift of the maxima of the deformation electron density from the N-N bonds toward the center of the heterocycles was found, which may be interpreted as a ''bending'' of the corresponding bonds. This ''bending'' was confirmed by calculations of characteristics of the electron density distribution within the multipole model.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | S-TETRAZINE; THEORETICAL DETERMINATION; SPECTRA; DELOCALIZATION; CONFORMATION; AZABENZENES; tetrazines; molecular geometry; quantum-chemical calculations; X-ray structural analysis; electron density distribution |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Organische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 17 Nov 2023 10:40 |
| Last Modified: | 17 Nov 2023 10:40 |
| URI: | https://pred.uni-regensburg.de/id/eprint/52196 |
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