Structure and Conformation of 2,3,6, 7,10,11 -hexakispentyloxytriphenylene by TEM and Computer Simulation

Abstract

Experimental electron diffraction patterns and high resolution images were used to determine the space group and unit cell dimensions of 2,3,6,7,10,11-hexakispentyloxytriphenylene. Subsequently the molecular conformation was calculated by energy minimized package in Cerius2. Using this method, we got the HPT crystal structure: space group: P6/mmm; lattice type: hexogonal; the lattice parameters are a = b = 20.3 Å, c = 3.52 Å, α = β = 90°, γ = 120°. The core of HPT is not perpendicular to the column. The angle between a axis and HPT core plane is 9° which cannot be seen in b-c projection. The simulated ED patterns and HREM images are good agreement with the experimental ED patterns and HREM images.

Key Words:

• Triphenylene
• electron diffraction
• computer simulation
• molecular conformation
• discotic liquid crystals