کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
177407 458982 2011 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
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
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
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
چکیده انگلیسی

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.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Dyes and Pigments - Volume 89, Issue 1, April 2011, Pages 37–43
نویسندگان
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