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 journalArticle

9 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 1

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Pyrroles
Crystal structure
Derivatives
Studios
Simulated annealing
Polymorphism
Pigments
Protons
Monte Carlo methods
X rays
1,4-diketo-3,6-diphenylpyrrolo(3,4-c)pyrrole

Keywords

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

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Process Chemistry and Technology

Cite this

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

In: Dyes and Pigments, Vol. 89, No. 1, 01.04.2011, p. 37-43.

Research output: Contribution to journalArticle

Kim, Kyung Hyun ; Jung, Dong Hyun ; Kim, Daejin ; Lee, Areum ; Choi, Kihang ; Kim, Yongho ; Choi, Seung Hoon. / 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. In: Dyes and Pigments. 2011 ; Vol. 89, No. 1. pp. 37-43.
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