Crystal structure prediction of organic materials: Tests on the 1,4-diketo-3,6-diphenylpyrrolo(3,4-c)pyrrole and 1,4-diketo-3,6-bis(4′- dipyridyl)-pyrrolo-[3,4-c]pyrrole

Kyung Hyun Kim, Dong Hyun Jung, Daejin Kim, Areum Lee, Kihang Choi, Yongho Kim, Seung Hoon Choi

    Research output: Contribution to journalArticlepeer-review

    13 Citations (Scopus)

    Abstract

    The crystal structures of a yellowish-red pigment, 1,4-diketo-3,6- diphenylpyrrolo(3,4-c)pyrrole (DPP), and its derivative with high proton affinity, 1,4-diketo-3,6-bis(4′-dipyridyl)-pyrrolo-[3,4-c]pyrrole(DPPP), were predicted using Polymorph Predictor in Materials Studio 4.4. The possible structures were generated using Monte Carlo method and they were minimized with COMPASS and Dreiding forcefields. Among the predicted structures with the space groups same as those of the experimental X-ray crystal structures, structures fitting best to the experimental structures were searched. The resulting structures are in good agreement with the experimental structures showing that Monte Carlo simulated annealing is an efficient method for predicting crystal structures of DPP derivatives.

    Original languageEnglish
    Pages (from-to)37-43
    Number of pages7
    JournalDyes and Pigments
    Volume89
    Issue number1
    DOIs
    Publication statusPublished - 2011 Apr

    Bibliographical note

    Funding Information:
    This research was performed for the Hydrogen Energy R&D Center, one of the 21st Century Frontier R&D Program, funded by the Ministry of Education, Science and Technology of Korea . We specially thank Accelry Korea for supporting us with the Materials Studio 4.4 software.

    Keywords

    • Crystal structure prediction
    • DPP
    • DPPP
    • Monte Carlo simulation
    • Pigments
    • Polymorphism

    ASJC Scopus subject areas

    • General Chemical Engineering
    • Process Chemistry and Technology

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