Bisphenol A (BPA) is a chemical used in a variety of materials and has adverse effects on endocrine system. The substitutes of BPA have been developed to produce BPA‐free plastics. Fluorene‐9‐bisphenol (BPFL), has anti‐oestrogenic effects, is one of those substitutes used in ‘BPA‐free’ bottles. In this study, the physical, electronic and vibrational properties of BPFL molecule are investigated using density functional theory (DFT) calculations at B3LYP/6‐311G (d, p) basis set. Bond distances, Fourier transform infrared (FT‐IR) spectra, natural atomic charges, solvation energies, dipole moments and vibrational frequencies were carried out. The calculated bond distance for the optimized geometry of BPFL obtained from DFT calculations were compared with the measured results. Structural properties like radial distribution function (RDF) and probability distribution depending on coordination number have been calculated for the molecule. Ultraviolet–visible (UV‐Vis) spectra characteristics and the electronic features, such as absorption wavelengths, frontier orbitals, excitation energies and band gap energy of BPFL were also recorded using time‐dependent (TD) DFT approach based on optimized structure with different solvent environments. Finally, we investigated the effects of solvents on structural, electronic and vibrational frequencies of BPFL molecule.

中文翻译：

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芴-9-双酚的结构，振动性质和电子结构的研究：DFT方法

双酚A（BPA）是一种用于多种材料的化学物质，会对内分泌系统产生不利影响。已开发出BPA的替代品以生产不含BPA的塑料。芴9双酚（BPFL）具有抗雌激素作用，是“不含BPA”瓶中使用的替代品之一。在这项研究中，使用B3LYP / 6-311G（d，p）基组的密度泛函理论（DFT）计算来研究BPFL分子的物理，电子和振动特性。键距，红外傅立叶变换进行了（FT-IR）光谱，自然原子电荷，溶剂化能，偶极矩和振动频率的测量。通过DFT计算获得的BPFL最佳几何形状的计算键距与测量结果进行了比较。已经计算了分子的结构性质，例如径向分布函数（RDF）和取决于配位数的概率分布。还使用基于时间的（TD）DFT方法，基于不同溶剂的优化结构，记录了BPFL的紫外可见（UV-Vis）光谱特征和电子特征，例如吸收波长，前沿轨道，激发能和带隙能。环境。最后，我们研究了溶剂对BPFL分子的结构，电子和振动频率的影响。