叠氮基色酮的合成、实验和理论研究。
Synthesis, Experimental and Theoretical Study of Azidochromones.
机构信息
Facultad de Ciencias Químicas, Universidad Central del Ecuador, Francisco Viteri s/n y Gilberto Gato Sobral, Quito 170521, Ecuador.
Centro de Investigación de Alimentos CIAL, Universidad UTE, Quito 170527, Ecuador.
出版信息
Molecules. 2022 Apr 20;27(9):2636. doi: 10.3390/molecules27092636.
A series of 2-(haloalkyl)-3-azidomethyl and 6-azido chromones has been synthetized, characterized and studied by theoretical (DFT calculations) and spectroscopic methods (UV-Vis, NMR). The crystal structure of 3-azidomethyl-2-difluoromethyl chromone, determined by X-ray diffraction methods, shows a planar framework due to extended π-bond delocalization. Its molecular packing is stabilized by F···H, N···H and O···H hydrogen bonds, π···π stacking and C-O···π intermolecular interactions. Moreover, AIM, NCI and Hirshfeld analysis evidenced that azido moiety has a significant role in the stabilization of crystal packing through weak intermolecular interactions, where analysis of electronic density suggested closed-shell (CS) interatomic interactions.
已经合成、表征并通过理论（DFT 计算）和光谱方法（UV-Vis、NMR）研究了一系列 2-（卤代烷基）-3-叠氮甲基和 6-叠氮色酮。通过 X 射线衍射方法确定的 3-叠氮甲基-2-二氟甲基色酮的晶体结构由于扩展的π键离域而呈现平面框架。其分子堆积通过 F···H、N···H 和 O···H 氢键、π···π 堆积和 C-O···π 分子间相互作用稳定。此外，AIM、NCI 和 Hirshfeld 分析表明，叠氮基团通过弱分子间相互作用在稳定晶体堆积中起着重要作用，其中电子密度分析表明存在闭壳（CS）原子间相互作用。
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