Structures of (2E,5E)-2-(4-cyanobenzylidene)-5-(4-dimethylaminobenzylidene)cyclopentanone and (2E,5E)-2-benzylidene-5-cinnamylidenecyclopentanone
| Autor: | Christopher A. Zoto, John C. MacDonald |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
010405 organic chemistry
Organic Chemistry Solid-state Context (language use) Crystal structure Triclinic crystal system 010402 general chemistry Cyclopentanone 01 natural sciences 0104 chemical sciences Analytical Chemistry Gas phase Inorganic Chemistry Crystallography chemistry.chemical_compound chemistry Density functional theory Spectroscopy Monoclinic crystal system |
| Zdroj: | Journal of Molecular Structure. 1146:458-466 |
| ISSN: | 0022-2860 |
| DOI: | 10.1016/j.molstruc.2017.06.032 |
| Popis: | The X-ray crystal structures of ( 2E,5E )-2-(4-cyanobenzylidene)-5-(4-dimethylaminobenzylidene)cyclopentanone ( I ) and ( 2E,5E )-2-benzylidene-5-cinnamylidenecyclopentanone ( II ) are presented, compared to the gas phase structures calculated using density functional theory, and discussed in the context of the photophysical behavior exhibited by I and II . Compound I crystallizes in the triclinic space group P 1 ¯ with a = 6.8743(2) A, b = 8.8115(2) A, c = 14.9664(4) A, α = 77.135(2)°, β = 81.351(2)°, γ = 80.975(2)°, and Z = 2, and exhibits a planar structure. Compound II crystallizes in the monoclinic space group C 2/ c with a = 33.4281(10) A, b = 11.9668(4) A, c = 7.8031(2) A, β = 92.785(2)°, and Z = 8, and adopts a nonplanar structure in the solid state and calculated structure. |
| Databáze: | OpenAIRE |
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