The Structure and Properties of Metal-Free 1,8,15,22-Tetrakis (3-Pentyloxy) Phthalocyanine Complex and Study of Its IR spectra
ZHOU Hong1,XIE An-jian2
1. Department of Chemistry, Nanjing Xiaozhuang College, Nanjing 210017, China 2. College of Chemistry and Chemical Engineering，Anhui University，Hefei 230039，China
Abstract：Density functional theory calculations were carried out to study the molecular structure, molecular orbital, atomic charge, and infrared spectra of metal-free 1,8,15,22-tetrakis(3-pentyloxy) phthalocyanine using B3LYP method with the 6-31G(d) basis set. The optimized molecular geometry is in good agreement with the result from X-ray deterimination, and the differences between the bond lengths from calculation and X-ray crystallography structure for the framework of phthalocyanine are less than 0.002 nm. It was also found that there is a good consistency between the calculated and experimental IR data. The calculated structure and IR spectra were fairly compared with the X-ray crystallography structure and experimental IR spectra to verify the reliability of employed B3LYP method and 6-31G(d) basis set. It is worth noting that the 3-pentyloxy groups at the alpha position have significant influence on the structure and properties of metal-free pthalocyanine, for example, both the energies of HOMO and LUMO increase, however, the gap between HOMO and LUMO decreases, which results in the decrease of the 1,8,15,22-tetrakis(3- pentyloxy)phthalocyanine stability. The important peaks in the IR spectra were also assigned and analyzed in detail according to the calculations.
Key words：Metal-free pthalocyanine;IR spectra;Atomic charge;Density functional theory calculation
周宏1,谢安建2. 1,8,15,22-四（3-戊氧基）自由酞菁的结构、性质和红外光谱研究[J]. 光谱学与光谱分析, 2008, 28(05): 1039-1044.
ZHOU Hong1,XIE An-jian2. The Structure and Properties of Metal-Free 1,8,15,22-Tetrakis (3-Pentyloxy) Phthalocyanine Complex and Study of Its IR spectra. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2008, 28(05): 1039-1044.
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