Abstract The bromo based theyophen chalcone derivative 1-(3-Bromo-2-thienyl)-3-[4-(dimethylamino)-phenyl] prop-2-en-1-one (BTDAP) has been investigated by spectroscopy and quantum chemistry methods using Gaussian09 software package. The stable conformation of molecular structure, vibrational frequencies and electronic absorption spectra were established using B3LYP/6-311++G(d,p) and M062x/6-311++G(d,p) calculations. The Infrared intensities, Raman scattering active regions have been calculated. UV–Visible absorption spectrum has showed the best agreement with their experimental results. The formation of the donor and the acceptor stabilization energies, molecular bonding which is composed from orbitals that have been localized on different atoms and molecular bond angular properties were investigated using NBO, NLMO and NHO calculations. Frontier molecular orbital analysis which explains the energy gap between the ground state HOMO and first excited state LUMO energies were determined. Besides, the chemical properties of condensed Fukui function, MEP and electron-hole charge transfer within the molecule due to excitation for three excited states were obtained by multiwfn software. Molecular docking studies were performed for the title compound with Monoamine oxidase A and B inhibitions.

中文翻译：

---

1-(3-Bromo-2-thienyl)-3-[4-(二甲氨基)-苯基]prop-2-en-1-one 的光谱和 DFT 研究、结构测定、化学性质和分子对接

摘要 通过光谱学和量子化学研究了溴基茶酚衍生物 1-(3-Bromo-2-thienyl)-3-[4-(二甲基氨基)-苯基] prop-2-en-1-one (BTDAP)使用 Gaussian09 软件包的方法。使用B3LYP/6-311++G(d,p)和M062x/6-311++G(d,p)计算建立了分子结构、振动频率和电子吸收光谱的稳定构象。已计算红外强度、拉曼散射活动区域。紫外-可见吸收光谱与他们的实验结果显示出最好的一致性。使用 NBO、NLMO 和 NHO 计算研究了供体和受体稳定能的形成、由位于不同原子上的轨道组成的分子键和分子键角特性。确定了解释基态 HOMO 和第一激发态 LUMO 能量之间能隙的前沿分子轨道分析。此外，通过multiwfn软件获得了由于三个激发态的激发而导致的凝聚福井函数、MEP和分子内电子-空穴电荷转移的化学性质。对具有单胺氧化酶 A 和 B 抑制作用的标题化合物进行了分子对接研究。