Zaini Muhamad Fikri, Razak Ibrahim Abdul, Khairul Wan Mohd, Arshad Suhana
X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.
School of Fundamental Science, Universiti Malaysia Terengganu, 21030, Kuala Terengganu, Terengganu, Malaysia.
Acta Crystallogr E Crystallogr Commun. 2018 Oct 16;74(Pt 11):1589-1594. doi: 10.1107/S2056989018014329. eCollection 2018 Nov 1.
The asymmetric unit of the title compound, 2CHNO·HO comprises two mol-ecules of ()-3-(1-indol-2-yl)-1-(4-nitro-phen-yl)prop-2-en-1-one and a water mol-ecule. The main mol-ecule adopts an - configuration with respect to the C=O and C=C bonds. The dihedral angle between the indole ring system and the nitro-substituted benzene ring is 37.64 (16)°. In the crystal, mol-ecules are linked by O--H⋯O and N-H⋯O hydrogen bonds, forming chains along [010]. In addition, weak C-H⋯O, C-H⋯π and π-π inter-actions further link the structure into a three-dimensional network. The optimized structure was generated theoretically a density functional theory (DFT) approach at the B3LYP/6-311 G++(d,p) basis level and the HOMO-LUMO behaviour was elucidated to determine the energy gap. The obtained values of 2.70 eV (experimental) and 2.80 eV (DFT) are desirable for optoelectronic applications. The inter-molecular inter-actions were qu-anti-fied and analysed using Hirshfeld surface analysis.
标题化合物2CHNO·HO的不对称单元包含两个()-3-(1-吲哚-2-基)-1-(4-硝基苯基)丙-2-烯-1-酮分子和一个水分子。主分子相对于C=O和C=C键采取E构型。吲哚环系统与硝基取代苯环之间的二面角为37.64 (16)°。在晶体中，分子通过O—H⋯O和N—H⋯O氢键相连，沿[010]方向形成链状结构。此外，弱的C—H⋯O、C—H⋯π和π-π相互作用进一步将结构连接成三维网络。采用密度泛函理论(DFT)方法在B3LYP/6-311 G++(d,p)基组水平上对优化结构进行了理论计算，并阐明了HOMO-LUMO行为以确定能隙。对于光电子应用而言，实验得到的2.70 eV和DFT计算得到的2.80 eV的值是理想的。使用Hirshfeld表面分析对分子间相互作用进行了量化和分析。
