光谱学与光谱分析 |
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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 |
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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.
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Received: 2007-01-08
Accepted: 2007-03-05
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Corresponding Authors:
ZHOU Hong
E-mail: zhouhong@njxzc.edu.cn
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