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Theoretical Chemistry Accounts

, Volume 117, Issue 5–6, pp 1085–1092 | Cite as

Molecular properties and stacking of 1-substituted hexaalkoxy triphenylenes

  • Luca Muccioli
  • Roberto Berardi
  • Silvia Orlandi
  • Matteo Ricci
  • Claudio ZannoniEmail author
Regular Article

Abstract

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 α-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.

Keywords

Monte Carlo simulation DFT Discotics Columnar phase Electrostatic potential 

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Copyright information

© Springer-Verlag 2006

Authors and Affiliations

  • Luca Muccioli
    • 1
  • Roberto Berardi
    • 1
  • Silvia Orlandi
    • 1
  • Matteo Ricci
    • 1
  • Claudio Zannoni
    • 1
    Email author
  1. 1.Dipartimento di Chimica Fisica ed Inorganica and INSTMBolognaItaly

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