Department of Physics, Jnanabharathi Campus, Bangalore University, Bengaluru, India.
Department of Physics and Material Research Centre, Maharani Science College for Women Bengaluru, Bengaluru, India.
J Fluoresc. 2019 Jul;29(4):953-968. doi: 10.1007/s10895-019-02409-w. Epub 2019 Jul 22.
The newly synthesized 3,3'-((3-bromo-4-methoxyphenyl)methylene)bis(4-hydroxy-2H-chromen-2-one) (3-BMH) derivative have been investigated in a selected number of organic solvents having different polarity and refractive index at room temperature. From the absorption and emission spectra of the synthesized derivative in studied solvents showed bathochromic shift in both the cases (Uv-vis and emission spectra), the ground state dipole moment (μ) and excited state dipole moment (μ) were obtained by implementing [Chamma-Kwaski-Villate, Bakhshiev, Lippert-Mataga, McRay and Suppan] solvatochromic shift techniques depending on solvent polarity parameters. The larger dipole moment value is observed in the excited state as compared to the ground state dipole moment and this discrepancy in the dipole moment value is due to polar nature of the molecule. From the results of both experimental and theoretical energy gap is found to 3.14 eV in average, from this, it can be concluded that the 3-BMH molecule showed a good agreement with the semiconducting material bandgap so that the 3-BMH molecule can be used as a potential material for the optoelectronic application. Also, from results of quantum chemical studies, the electrostatic potential maps studies reveal the molecule is how much stable it describes the defining reactivity of the molecule towards positively and negatively charged reactants, size, shape, the location of nucleophilic and electrophilic sites. Further, the optoelectronic properties were investigated the CIE, CRI, color purity and CCT results of the 3-BMH in all studied solvents revels that this compound exhibits blue emission (National television standard committee system (NTSC) for the ideal blue chromacity coordinate 0.14, 0.08) and from the CIE results show the color emission of the molecule in order to design the desired OLED device application.
新合成的 3,3'-((3-溴-4-甲氧基苯基)亚甲基)双(4-羟基-2H-色烯-2-酮) (3-BMH) 衍生物在室温下在具有不同极性和折射率的选定数量的有机溶剂中进行了研究。从合成衍生物在研究溶剂中的吸收和发射光谱中，在两种情况下（紫外-可见和发射光谱）都观察到红移，通过实施[Chamma-Kwaski-Villate、Bakhshiev、Lippert-Mataga、McRay 和 Suppan]溶剂化变色技术，从溶剂极性参数中获得基态偶极矩（μ）和激发态偶极矩（μ）。与基态偶极矩相比，在激发态中观察到较大的偶极矩值，这种偶极矩值的差异是由于分子的极性性质。从实验和理论结果得出的平均能隙为 3.14 eV，可以得出结论，3-BMH 分子与半导体材料能带隙具有良好的一致性，因此 3-BMH 分子可用作光电应用的潜在材料。此外，从量子化学研究结果来看，静电势图研究揭示了分子的稳定性，描述了分子对带正电荷和带负电荷反应物的反应性、大小、形状、亲核和亲电位点的位置。进一步研究了 3-BMH 在所有研究溶剂中的光电性能，CIE、CRI、颜色纯度和 CCT 结果表明，该化合物表现出蓝色发射（国家电视标准委员会系统（NTSC）的理想蓝色色度坐标为 0.14、0.08），并且从 CIE 结果来看，该分子的颜色发射用于设计所需的 OLED 器件应用。
