Synthesis and Conformational Analysis of Parent Perhydroazulenes Reveal an Energetically Preferred cis Ring Fusion
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https://figshare.com/articles/dataset/Synthesis_and_Conformational_Analysis_of_Parent_Perhydroazulenes_Reveal_an_Energetically_Preferred_cis_Ring_Fusion/11935470
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资源简介：
Perhydroazulenes
are common structural motifs in various terpene
natural products. Herein, we present the synthesis of parent cis- and trans-perhydroazulenes. Conformational
analysis performed with density functional theory (DFT, e.g., B3LYP,
M06-2X) and MP2 geometry optimizations with a cc-pVTZ basis set, followed
by CCSD(T)/cc-pVTZ single-point energy computations reveals that the
cis isomer is 0.7 kcal mol–1 more stable than the
trans isomer. Steric and torsional strains present in the trans isomer
are responsible for this unexpected relative cis/trans stability.
创建时间：
2020-02-19
