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

Abstract

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 D4h symmetry that agreed satisfactorily the one found in experiment at 497 ± 5 °C. The most important structural parameters are (GED): rh1(Cu–N) = 1.949(5) A, rh1(N1–C1) = 1.381(5) A, rh1(C1–N2) = 1.325(5) A, rh1(C1–C2) = 1.459(5) A, rh1 (C2–C3) = 1.399(4) A, rh1(C3–C4) = 1.397(4) A, ∠CuN1C1 = 125.9(2)°, ∠N1C1N2 = 128.2(5)°, ∠C8N3C9 = 121.9(7)°, ∠N1C1C2 = 109.5(5)°, ∠C2C7C6 = 121.3(2)°.