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Cohesion of γ-quinacridone and 2,9-dimethylquinacridone in the solid state

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Quinacridones are industrially important red pigments characterized by NH…O intermolecular hydrogen bonds. Among these, unsubstituted γ-quinacridone (γ-QA) and 2,9-dimethylquinacridone (2,9-DMQA) are the major products used widely in painting and imaging industries. Our recent structure analysis revealed that the NH…O hydrogen bond in 2,9-DMQA is slightly weaker as compared with that of γ-QA, although the former is generally known to be more stable than the latter as to the resistance to heat and light irradiation. In order to clarify this point, the cohesion of γ-QA and 2,9-DMQA has been investigated on the basis of the energy partition analysis of semi-empirical molecular orbital calculations, using the X-ray x, y and z coordinate sets. As expected, the NH…O hydrogen bond is found to be the major intermolecular force in γ-QA and 2,9-DMQA. However, in 2,9-DMQA, an additional interaction is also operative due to diagonal pairs along the stacking axis. Then, the sum of the hydrogen bond and the diagonal-pair interactions in 2,9-DMQA is found to exceed the total cohesive force of γ-QA, resulting in a higher stability.

Document Type: Research Article

Publication date: January 1, 2006

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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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