Zainuri Dian Alwani, Razak Ibrahim Abdul, Arshad Suhana
X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.
Acta Crystallogr E Crystallogr Commun. 2018 Sep 14;74(Pt 10):1427-1432. doi: 10.1107/S2056989018012641. eCollection 2018 Oct 1.
The structures of two new anthracenyl chalcones, namely ()-1-(anthracen-9-yl)-3-(4-nitro-phen-yl)prop-2-en-1-one, CHNO, and ()-1-(anthracen-9-yl)-3-(4-iodo-phen-yl)prop-2-en-1-one, CHIO are reported. A structural comparative study between the two chalcones was performed and some effects on the geometrical parameters, such as planarity and dihedral angles, are described. The mol-ecular geometry was determined by single-crystal X-ray diffraction, and density functional theory (DFT) at B3LYP with the 6-311++G(d,p) basis set was applied to optimize the ground-state geometry. In addition, inter-molecular inter-actions responsible for the crystal packing were analysed. The electronic properties, such as excitation energies and HOMO-LUMO energies were calculated by time-dependent density functional theory (TD-DFT) and the results complement the experimental findings. The mol-ecular electrostatic potential (MEP) was also investigated at the same level of theory in order to identify and qu-antify the possible reactive sites.
报道了两种新的蒽基查尔酮的结构，即()-1-(蒽-9-基)-3-(4-硝基苯基)丙-2-烯-1-酮，C₁₉H₁₃NO₃和()-1-(蒽-9-基)-3-(4-碘苯基)丙-2-烯-1-酮，C₁₉H₁₃IO。对这两种查尔酮进行了结构比较研究，并描述了对几何参数的一些影响，如平面性和二面角。通过单晶X射线衍射确定分子几何结构，并应用B3LYP/6-311++G(d,p)基组的密度泛函理论(DFT)优化基态几何结构。此外，分析了负责晶体堆积的分子间相互作用。通过含时密度泛函理论(TD-DFT)计算了激发能和HOMO-LUMO能等电子性质，结果补充了实验发现。还在相同理论水平上研究了分子静电势(MEP)，以识别和量化可能的反应位点。
