DFT calculations on the stability of 2D covalent organic frameworks

COMP 230

Daejin Kim, djkim@insilicotech.co.kr1, Dong Hyun Jung, dhjung@insilicotech.co.kr1, Kyung-Hyun Kim, khkim@insilicotech.co.kr1, Areum Lee, arlee@insilicotech.co.kr1, Jaheon Kim, jaheon@ssu.ac.kr2, Kihang Choi, kchoi@korea.ac.kr3, and Seung-Hoon Choi, shchoi@insilicotech.co.kr1. (1) Insilicotech Co. Ltd, A-1101 Kolontripolis, 210, Geumgok-Dong, Bundang-Gu, Seongnam, Gyeonggi-Do, South Korea, (2) Department of Chemistry, Soongsil University, 1-1, Sangdo-5-Dong, Dongjak-Gu, Seoul 156-743, South Korea, (3) Department of Chemistry, Korea University, Anam-dong 5-Ga, Seongbuk-Gu, Seoul 136-701, South Korea
Covalent organic frameworks (COFs) have been studied with density functional theory (DFT) calculations. We investigated the stacking preference for the COF-1, -5, -6 and -10 by comparing the features of the optimized structures of possible arrangement. After the validation of the suitable functional, staggered and eclipsed stacking structures were modeled based on the experimental data, and were compared in terms of relative energy. In the case of staggered stacking of COF-1, the interaction between B and O atom is possible, and the π–π stacking of aromatic rings is observed for the eclipsed arrangement of both COF-1 and -6. Electrostatic interaction in the staggered form of COF-1 makes the charge separation between the boron atom and oxygen atom in the neighboring layers supported by the partial density of states (PDOS) analysis.
 

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