Faculty of Pharmacy, Wroclaw Medical University, Borowska 211a, 50-556 Wroclaw, Poland.
Molecules. 2021 Jan 19;26(2):502. doi: 10.3390/molecules26020502.
The geometry of anthrone and anthraquinone-natural substances of plant origin-was investigated under the substitution of hydrogen atoms in side aromatic ring and, for anthrone, also in the central ring. A significant influence of substitution on geometry expressed by the angle between the side rings was shown. The geometry changes are connected with the changes of electron density and aromaticity of the anthrone and anthraquinone rings. The flexibility of the investigated compounds was confirmed by comparison of the optimized molecules and the molecules in the crystal state where the packing forces can influence the molecular geometry.
蒽酮和蒽醌——植物来源的天然物质——的几何形状在侧芳环的氢原子取代以及蒽酮的中环取代的情况下进行了研究。取代对侧环之间夹角表示的几何形状的显著影响。这种几何形状的变化与蒽酮和蒽醌环的电子密度和芳香性的变化有关。通过比较优化分子和晶体状态下的分子（其中包装力会影响分子几何形状），证实了所研究化合物的柔韧性。
