Theoretical studies for the crystal structure prediction: Tests on indenopyrazine

COMP 272

Kyung-Hyun Kim,, Daejin Kim,, Areum Lee,, Seung-Hoon Choi,, Young-Il Park,, Soo-Kang Kim,, Chang-Hun Seok,, Jong-Wook Park,, Ji-Hoon Lee3, and Dong Hyun Jung, (1) CRD, Insilicotech Co Ltd, A-1101 Kolontripolis, 210, Geumgok-Dong, Bundang-Gu, Seongnam, Gyeonggi-Do 463-943, South Korea, (2) Department of Chemistry, Catholic University, Bucheon, South Korea, (3) Department of Polymer Science and Engineering, Chungju National University, 123 Geomdan-ri, iryu-myeon, Chungju, 380-703, South Korea
The crystal structure of core component of blue OLED materials, 6,12-Dihydrodi-indeno(1,2-b:1,2-e)pyrazine was predicted using the Materials Studio 4.4 Polymorph Predictor in combination with XRPD patterns. After generation of the possible structures using Monte Carlo method they are minimized by the molecular mechanics methods and we compared the X-ray powder diffraction between the experimental powder patterns and calculated ones for the simulated structures. The crystal structures which are best fitted to the experimental X-ray powder patterns were searched in the space group P21 and P21/c, respectively. The predicted structures were in agreement with the experimental structures stored in the Cambridge Structural Database and previously published structures. The structures which have low energy are possible structures for other polymorphs that has not been published. This work shows the possibility to predict the crystal structures using the Monte Carlo Simulated Annealing search procedure and X-ray powder diffraction patterns.

Poster Session
6:00 PM-8:00 PM, Tuesday, August 18, 2009 Walter E. Washington Convention Center -- Ballroom A, Poster

Division of Computers in Chemistry

The 238th ACS National Meeting, Washington, DC, August 16-20, 2009