Detailed Information
Cited 0 time in 
Cited 0 time in 
Cited 0 time in
Metadata Downloads
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
- Authors
- Kim, Kyung-Hyun; Jung, Dong Hyun; Kim, Daejin; Lee, Areum; Choi, Kihang; Kim, Yongho; Choi, Seung-Hoon
- Issue Date
- 4월-2011
- Publisher
- ELSEVIER SCI LTD
- Keywords
- Crystal structure prediction; Pigments; DPP; DPPP; Monte Carlo simulation; Polymorphism
- Citation
- DYES AND PIGMENTS, v.89, no.1, pp.37 - 43
- Indexed
- SCIE
SCOPUS
- Journal Title
- DYES AND PIGMENTS
- Volume
- 89
- Number
- 1
- Start Page
- 37
- End Page
- 43
- ISSN
- 0143-7208
- 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 (C) 2010 Elsevier Ltd All rights reserved
- Files in This Item
- There are no files associated with this item.
- Appears in
Collections - College of Science > Department of Chemistry > 1. Journal Articles
Items in ScholarWorks are protected by copyright, with all rights reserved, unless otherwise indicated.