Skip to main content

Modeling of a Molecular Device: The Quaterthiophene-Substituted Azobenzene Molecule

Buy Article:

$113.00 plus tax (Refund Policy)

The [2,2';5',2'',5'',2''] quaterthiophene-substituted azobenzene molecule exhibits a length change of >30% upon photoisomerization and therefore holds promise for application as a molecular actuator. A computational investigation has been undertaken for the ground state of this system to correlate its structural features to energy. Full torsional-space conformational searching was performed first to generate an ensemble of chemically possible conformations, which was followed by geometry optimizations at the semiempirical AM1 level and single point calculations at higher DFT level for all conformations. Eleven lowest energy structures were selected, each from the 11 categories of conformations in terms of the configurations of its four constitutional functional groups, and full geometry optimizations were then performed for these 11 structures with DFT method. The results were analyzed to correlate the structural features to energy. Structures with the trans-azobenzene configuration were found to be more extended and have lower energy than those with the cis-azobenzene configuration, in agreement with the structural features reported experimentally. The DFT optimizations provide a precise energy order of each category of conformations. This computational scheme holds promise as a tool for molecular device design.
No Reference information available - sign in for access.
No Citation information available - sign in for access.
No Supplementary Data.
No Data/Media
No Metrics

Keywords: AZOBENZENE; DFT; MOLECULAR DEVICE; PHOTOISOMERIZATION; QUATERTHIOPHENE

Document Type: Research Article

Publication date: 2004-09-01

More about this publication?
  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
  • Editorial Board
  • Information for Authors
  • Submit a Paper
  • Subscribe to this Title
  • Terms & Conditions
  • Ingenta Connect is not responsible for the content or availability of external websites
  • Access Key
  • Free content
  • Partial Free content
  • New content
  • Open access content
  • Partial Open access content
  • Subscribed content
  • Partial Subscribed content
  • Free trial content
Cookie Policy
X
Cookie Policy
Ingenta Connect website makes use of cookies so as to keep track of data that you have filled in. I am Happy with this Find out more