Accurate molecular structure of copper phthalocyanine (CuN8C32H16) determined by gas-phase electron diffraction and quantum-chemical calculations

被引：16

作者：

Tverdova, N. V. ^{[1
]}

Girichev, G. V. ^{[1
]}

Giricheva, N. I. ^{[2
]}

Pimenov, O. A. ^{[1
]}

机构：

[1] Ivanovo State Univ Chem & Technol, Dept Phys, Ivanovo 15300, Russia

[2] Ivanovo State Univ, Dept Phys Chem, Ivanovo 153025, Russia

来源：

STRUCTURAL CHEMISTRY | 2011年 / 22卷 / 02期

基金：

俄罗斯基础研究基金会;

关键词：

Copper phthalocyanine; Molecular structure; Mass spectrum; GAUSSIAN-BASIS SETS; POLARIZATION FUNCTIONS; METAL PHTHALOCYANINES; CRYSTAL-STRUCTURE; MODEL CHEMISTRY; ORBITAL METHODS; TOTAL ENERGIES; ROW ATOMS; POTENTIALS; ELEMENTS;

D O I：

10.1007/s11224-010-9715-6

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The molecular structure of copper phthalocyanine was determined by synchronous gas-phase electron diffraction(GED) and mass spectrometric experiment and quantum-chemical calculations. The DFT calculations with employing different basis sets give a molecular structure with D-4h symmetry that agreed satisfactorily the one found in experiment at 497 +/- A 5 A degrees C. The most important structural parameters are (GED): r(h1)(Cu-N) = 1.949(5) , r(h1)(N1-C1) = 1.381(5) , r(h1)(C1-N2) = 1.325(5) , r(h1)(C1-C2) = 1.459(5) , r(h1) (C2-C3) = 1.399(4) , r(h1)(C3-C4) = 1.397(4) , a CuN1C1 = 125.9(2)A degrees, a N1C1N2 = 128.2(5)A degrees, a C8N3C9 = 121.9(7)A degrees, a N1C1C2 = 109.5(5)A degrees, a C2C7C6 = 121.3(2)A degrees.

引用

页码：319 / 325

页数：7

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