The effect of nitrogen atom on double bond pyramidalization
| Autor: | Metin Balci, Kutalmis Guven, Recep Ozen, Hatice Can |
|---|---|
| Přispěvatelé: | Kırıkkale Üniversitesi |
| Jazyk: | angličtina |
| Rok vydání: | 2004 |
| Předmět: |
chemistry.chemical_classification
Heptane Double bond ab initio calculations exocyclic diene General Chemistry Crystal structure Condensed Matter Physics double bond pyramidalization Cycloaddition Folding (chemistry) chemistry.chemical_compound Crystallography chemistry Ab initio quantum chemistry methods Spectroscopy Organometallic chemistry cycloaddition X-ray analysis |
| Popis: | WOS: 000222800700012 The title compound 6-phenyl-4,6,8-triazatetracyclo[9.2.1.0(2,10).0(4,8)] tetradec-2(10)-ene-5,7-dione ( 6) has been synthesized by the addition of 4-phenyl-1,2,4-triazole-3,5-dione (PTAD) to 2,3-dimethylenebicyclo[2.2.1] heptane. The cell parameters are a = 9.991(5), b = 11.754( 9), c = 6.549( 5) Angstrom, alpha = 101.08( 7)degrees, beta = 103.31( 5)degrees, gamma = 98.24( 5) degrees. The crystal structure of 6 was determined. The obtained geometrical parameters were highly correlated with the DFT calculations. The experimentally determined folding angle of the double bond was found to be 8.44degrees. The effect of the electron-withdrawing ability of nitrogen atom on the degree of pyramidalization is discussed. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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