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

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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: January 1, 2001

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  • For more than 25 years, NIP has been the leading forum for discussion of advances and new directions in non-impact and digital printing technologies. A comprehensive, industry-wide conference, this meeting includes all aspects of the hardware, materials, software, images, and applications associated with digital printing systems, including drop-on-demand ink jet, wide format ink jet, desktop and continuous ink jet, toner-based electrophotographic printers, production digital printing systems, and thermal printing systems, as well as the engineering capability, optimization, and science involved in these fields.

    Since 2005, NIP has been held in conjunction with the Digital Fabrication Conference.

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