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

doi:10.3964/j.issn.1000-0593.2008.05.042

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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.

Key words：Metal-free pthalocyanine;IR spectra;Atomic charge;Density functional theory calculation

Received: 2007-01-08 Accepted: 2007-03-05

ZTFLH:

O641

Corresponding Authors: ZHOU Hong E-mail: zhouhong@njxzc.edu.cn

Cite this article:

ZHOU Hong,XIE An-jian. The Structure and Properties of Metal-Free 1,8,15,22-Tetrakis (3-Pentyloxy) Phthalocyanine Complex and Study of Its IR spectra[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2008, 28(05): 1039-1044.

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https://www.gpxygpfx.com/EN/10.3964/j.issn.1000-0593.2008.05.042 OR https://www.gpxygpfx.com/EN/Y2008/V28/I05/1039

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