Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 117, Issue 5-6, Pages 1085-1092Publisher
SPRINGER
DOI: 10.1007/s00214-006-0229-7
Keywords
Monte Carlo simulation; DFT; discotics; columnar phase; electrostatic potential
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In this work we consider the stability of columnar liquid crystals formed by discotic molecules differing only in one core substituent. In particular we concentrate on the 1-substituted 2, 3, 6, 7, 10, 11 hexaalkyloxy triphenylene family, and more specifically on the methoxy derivatives, studying the effects of seven alpha-substituents (H, Br, CH3, Cl, F, NH2, NO2) on the shape and electronic properties, calculated at density functional level, and relating them with the phase behaviour of the corresponding hexyloxy derivatives. In a second step, we use the optimized structures and the atomic charges in a simplified Monte Carlo simulation of systems of molecules arranged in a columnar fashion, to try to shed light on the consequences of functionalization on the stacking behaviour.
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