Gas-phase structure and conformations of copper(II) 2,9,16,23-tetra-tert-butyl phthalocyanine

Pimenov OA, Giricheva NI, Blomeyer S, Mayzlish VE, Mitzel NW, Girichev GV (2015)
Structural Chemistry 26(5-6): 1531-1541.

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Abstract
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.
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Pimenov OA, Giricheva NI, Blomeyer S, Mayzlish VE, Mitzel NW, Girichev GV. Gas-phase structure and conformations of copper(II) 2,9,16,23-tetra-tert-butyl phthalocyanine. Structural Chemistry. 2015;26(5-6):1531-1541.
Pimenov, O. A., Giricheva, N. I., Blomeyer, S., Mayzlish, V. E., Mitzel, N. W., & Girichev, G. V. (2015). Gas-phase structure and conformations of copper(II) 2,9,16,23-tetra-tert-butyl phthalocyanine. Structural Chemistry, 26(5-6), 1531-1541.
Pimenov, O. A., Giricheva, N. I., Blomeyer, S., Mayzlish, V. E., Mitzel, N. W., and Girichev, G. V. (2015). Gas-phase structure and conformations of copper(II) 2,9,16,23-tetra-tert-butyl phthalocyanine. Structural Chemistry 26, 1531-1541.
Pimenov, O.A., et al., 2015. Gas-phase structure and conformations of copper(II) 2,9,16,23-tetra-tert-butyl phthalocyanine. Structural Chemistry, 26(5-6), p 1531-1541.
O.A. Pimenov, et al., “Gas-phase structure and conformations of copper(II) 2,9,16,23-tetra-tert-butyl phthalocyanine”, Structural Chemistry, vol. 26, 2015, pp. 1531-1541.
Pimenov, O.A., Giricheva, N.I., Blomeyer, S., Mayzlish, V.E., Mitzel, N.W., Girichev, G.V.: Gas-phase structure and conformations of copper(II) 2,9,16,23-tetra-tert-butyl phthalocyanine. Structural Chemistry. 26, 1531-1541 (2015).
Pimenov, Oleg A., Giricheva, Nina I., Blomeyer, Sebastian, Mayzlish, Vladimir E., Mitzel, Norbert W., and Girichev, Georgiy V. “Gas-phase structure and conformations of copper(II) 2,9,16,23-tetra-tert-butyl phthalocyanine”. Structural Chemistry 26.5-6 (2015): 1531-1541.
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