Quantum chemical insight into molecular structure, density functional theory calculations, vibrational dynamics, natural population analysis, Hirshfeld analysis, and molecular docking approach to chalcone 1-4-bromophenyl-3-(2-methoxyphenyl)prop-2-en-1-one

The structure of the novel chalcone 1-4-bromophenyl-3-(2-methoxyphenyl)prop-2-en-1-one has been characterized by Fourier transform infrared and Fourier transform Raman. Density functional theory with Becke, 3-parameter, Lee-Yang-Parr functional was used for the optimization of geometry. The comprehensive assignments of the vibrational spectra have been performed with the aid of normal coordinate analysis. Stability of the molecule and intra/intermolecular charge transfer have been analyzed using natural bond orbital analysis. The existence of intermolecular C-H⋯O, blueshifted hydrogen bond was investigated by bond length variation. Hirshfeld and two-dimensional fingerprint plot analyses have been performed to study the nature of interactions present in the molecule. The docked complex gives a constancy of −8.2 kcal/mol toward the androgen receptor.

采用傅里叶变换红外（Fourier Transform Infrared, FTIR）光谱与傅里叶变换拉曼（Fourier Transform Raman, FTRaman）光谱对新型查尔酮（chalcone）1-(4-溴苯基)-3-(2-甲氧基苯基)丙-2-烯-1-酮的分子结构进行了表征。采用Becke三参数、Lee-Yang-Parr泛函的密度泛函理论（Density Functional Theory, DFT）对该分子进行了几何结构优化。借助简正坐标分析完成了振动光谱的全面指认。通过自然键轨道（Natural Bond Orbital, NBO）分析了该分子的稳定性及分子内/分子间电荷转移情况。通过键长变化探究了分子间C-H⋯O蓝移氢键的存在性。采用希施费尔德（Hirshfeld）分析与二维指纹图谱分析研究了该分子内相互作用的本质。该分子对接复合物与雄激素受体（Androgen Receptor, AR）结合的结合能为−8.2 kcal/mol。