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Citation: Hu Sheng-Zhi, Huang Ming-Sheng, Cheng Xian-En, Zhou Yuan-Lang. Crystal Structure and Molecular Mechanics Calculations of the Photodimerization Product of Acetylacetone, C₁₀H₁₆O₄[J]. Acta Physico-Chimica Sinica, ;1991, 7(02): 196-201. doi: 10.3866/PKU.WHXB19910213 shu

Crystal Structure and Molecular Mechanics Calculations of the Photodimerization Product of Acetylacetone, C₁₀H₁₆O₄

1.
Department of Chemistry, Xiamen University, Xiamen 361005; Department of Chemistry, Simon Fraser University, Burnaby, B.C.Canada

Received Date: 8 December 1989
Available Online: 15 April 1991

The structure of the product from photodimerization in non-polar solvent of acetylacetone, C_(10)H_(16)O_4, Mr=200.2, was determined from three-dimensional X-ray data. It crystallizes in the monoclinic, space group P2_1/c, a=1.6766(2), b=0.7736(2), c=1.1024(l) nm, β=130.44(2)°, V=1.0882 nm, Z=4, D_o=1.23, D_c=1.222 g·cm~(-3), μ(MoK_a) =0.877 cm~(-1), F(000) =432. The structure was solved by direct methods and refined to R=0.040 for 1861 observed MoK_a reflections. The ultimate product is a furanoid derivative which has a minimum steric energy according to the molecular mechanics calculations. Possible reaction pathway of the photocycloaddition was also discussed.
- Crystal structure; Molecular mechanics calculations; Photodimerization of acetylacetone
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Crystal Structure and Molecular Mechanics Calculations of the Photodimerization Product of Acetylacetone, C10H16O4

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Crystal Structure and Molecular Mechanics Calculations of the Photodimerization Product of Acetylacetone, C₁₀H₁₆O₄