Structure and bonding in α-copper phthalocyanine by electron diffraction

J. S. Wu, John Spence

Research output: Contribution to journalArticle

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Abstract

Energy-filtered quantitative electron diffraction at liquid nitrogen temperature has been used to examine the atomic structure and bonding of metastable α-Cu phthalocyanine crystals. Three theoretical methods (kinematic, kinematic with excitation errors and Bloch wave) were employed for the intensity calculations. The Bloch-wave method was found to account for dynamical effects by greatly reducing the residual factor between experimental and simulated results. A new method for calculating electron scattering factors for partially charged ions is proposed and the sensitivity of electron diffraction to charge transfer is discussed. The atomic charge states were analyzed for α-Cu phthalocyanine using a charge cloud model in which the Gaussian bond charge is positioned along the bonds. Spot patterns were collected in the Kohler mode at two beam energies to reduce error. Using the best-fitting model, a deformation charge-density map is produced and compared to the neutral-atom model. From this, the main features of atomic charge transfer in the α-Cu phthalocyanine structure can be seen in the (010) plane.

Original languageEnglish (US)
Pages (from-to)495-505
Number of pages11
JournalActa Crystallographica Section A: Foundations of Crystallography
Volume59
Issue number5
DOIs
StatePublished - Sep 1 2003

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ASJC Scopus subject areas

  • Structural Biology

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