Department of Chemistry, Sakarya University, 54187 Esentepe, Sakarya, Turkey.
Dalton Trans. 2019 Oct 7;48(39):14839-14852. doi: 10.1039/c9dt02868d.
This study describes the synthesis and characterization of a non-peripherally tetra-substituted copper(ii) phthalocyanine bearing 4-(trifluoromethoxy)phenol groups. Some spectroscopic techniques such as FT-IR, 1H-NMR, 13C-NMR, MALDI-TOF, SEM and UV-vis were used to characterize the compounds. The novel molecule of 3-(4-(trifluoromethoxy) phenoxy) phthalonitrile (1) was confirmed and its molecular structure and supra-molecular dynamics were revealed by the analysis of single crystal X-ray diffraction measurements. Ligand (1) and its copper(ii) phthalocyanine (2) were theoretically examined via HF and B3LYP, M06-2X methods by using the 3-21G, 6-31G and sdd basis sets. The calculated values of IR, NMR and UV-Vis spectra for ligand (1) and its copper(ii) phthalocyanine (2) were compared with the experimentally obtained values. The absorbance and reflectance spectra, optical band gaps, refractive indices, and the optical and electrical conductivities of compound (2) for different concentrations were investigated in detail. We fabricated a photosensitive diode and investigated its photo-electrical properties under dark and light conditions.
本研究描述了一种带有 4-(三氟甲氧基)苯酚基团的非周边四取代铜(ii)酞菁的合成与表征。采用傅里叶变换红外光谱（FT-IR）、1H-NMR、13C-NMR、基质辅助激光解吸电离飞行时间质谱（MALDI-TOF）、扫描电子显微镜（SEM）和紫外-可见光谱（UV-vis）等多种光谱技术对化合物进行了表征。通过单晶 X 射线衍射测量分析，证实了 3-(4-(三氟甲氧基)苯氧基)邻苯二甲腈（1）的新型分子，并揭示了其分子结构和超分子动力学。通过 HF 和 B3LYP、M06-2X 方法，使用 3-21G、6-31G 和 sdd 基组，对配体（1）及其铜(ii)酞菁（2）进行了理论研究。对配体（1）及其铜(ii)酞菁（2）的 IR、NMR 和 UV-Vis 光谱的计算值与实验获得的值进行了比较。详细研究了化合物（2）在不同浓度下的吸收光谱和反射光谱、光学带隙、折射率以及光学和电导率。我们制备了一个光敏二极管，并研究了其在暗态和光态下的光电性能。
