摘要 : The molecular structure of copper(II) 2,9,16,23-tetra-tert-butyl phthalocyanine (Cu(pc (t) )) was investigated by gas-phase electron diffraction with mass spectrometric control of vapor composition. Two conformers of C (4h) symmet... 展开 The molecular structure of copper(II) 2,9,16,23-tetra-tert-butyl phthalocyanine (Cu(pc (t) )) was investigated by gas-phase electron diffraction with mass spectrometric control of vapor composition. Two conformers of C (4h) symmetry and three conformers of C (s) symmetry are predicted by quantum chemical calculations using the hybrid DFT method UB3LYP with 6-31G* and cc-pVTZ basis sets. According to the relative energies at the temperature of GED experiments (436 A degrees C), the two C (4h) symmetric conformers occur in 1.1 and 2.3 % abundance in the gas phase. The highest mole fraction (66.6 %) and lowest R-factor (4.25 %) correspond to one of the C (s) symmetric conformers; however, the two C (4h) symmetric models cannot be disproved by the Hamilton R-factor ratio test. The GED structural data of the three models mentioned reliably confirm approximate local D (4h) symmetry of the phthalocyanine ligand core. 收起