Ab initio study for structure, electric properties and light emission of linear-trans-quinacridone

Susanto, Agus; Mozo, Romel; Muhida, Riza; Kishi, Tomoya; Rahman, Md. Mahmudur; Diño, Wilson Agerico; Dipojono, Hermawan Kresno; Kasai, Hideaki

doi:10.1140/epjd/e2006-00040-4

Cited by 1 publication

(1 citation statement)

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“…QAs are industrially important organic pigments, for which there have been extensive studies of the crystal structures, − the absorption spectra in solution as well as in solid state, − and the effect of intermolecular interactions in the crystalline phase on the absorption spectra. − Though there are a few theoretical analyses of QA based on the quantum-chemical calculations, , they are not sufficient for understanding the absorption spectra in solid state.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Analysis of the Intermolecular Interaction Effects on the Excitation Energy of Organic Pigments: Solid State Quinacridone

et al. 2008

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Quinacridones (QAs) are organic hydrogen-bonded pigments, which are yellow in solution and become reddish to violet in solid phase depending on the crystal structure. We have carried out regular and fragment molecular orbital (FMO) based time-dependent density functional theory (TDDFT) calculations of the alpha (I), beta, and gamma crystalline phases of QA to examine the origin of the spectral shift in the solid phase. On the basis of the TDDFT calculations, we have found that the spectral shift from gas to solid phase in QA is dominated by the interplay of the structural deformation, electrostatic potential (crystal field), and intermolecular interactions, and each contribution is of the same order of magnitude. The spectral shift induced by the structural deformation is mainly caused by the stretch of the CO bond. The individual intermolecular interactions contribute to bathochromic and hypsochromic shifts depending on the spatial orientation, and their sums result in the bathochromic shift overall.

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