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π-π Interactions of Magnesiumphthalocyanine as Evaluated by Energy Partition Analysis

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Abstract:

Magnesiumphthalocyanine (MgPc) is a near-IR-active photoconductor used for laser printers. Our recent structure analysis revealed that the MgPc molecule is not flat in the solid state, but the central Mg atom is projected upward, forming a pyramidal structure. The present arrangement is quite indicative of an appreciable interaction along the stacking axis through the formation of a five-coordinate Mg-complex. Therefore, the Mg-N interaction along the molecular stack has been investigated by energy partition analysis based on semi-empirical MO calculations. The Mg-N bond energy along the molecular stack is found to be roughly one-third of the Mg-N bond in the molecular plane and approximately one-half of the Mg-O bond of the MgPc six-coordinate complexes: MgPc/(H2O)2(NMP)2 and MgPc/(2-methoxyehtanol)2. These results indicate the chain formation of five-coordinate MgPc complexes along the stacking axis, showing considerable π-π interactions thorough the central Mg atom.

Document Type: Research Article

Publication date: 2001-01-01

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  • For more than 30 years, IS&T's series of digital printing conferences have been the leading forum for discussion of advances and new directions in 2D and 3D printing technologies. A comprehensive, industry-wide conference that brings together industry and academia, this meeting includes all aspects of the hardware, materials, software, images, and applications associated with digital printing systems?particularly those involved with additive manufacturing and fabrication?including bio-printing, printed electronics, page-wide, drop-on-demand, desktop and continuous ink jet, toner-based systems, and production digital printing, as well as the engineering capability, optimization, and science involved in these fields. In 2016, the conference changed its name formally to Printing for Fabrication to better reflect the content of the meeting and the evolving technology of printing.

    Please note: For purposes of its Digital Library content, IS&T defines Open Access as papers that will be downloadable in their entirety for free in perpetuity. Copyright restrictions on papers vary; see individual paper for details.

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