Increased Coplanarity and Conjugation and Lowered HOMO-LUMO Energy Differences in Benzochalogens Connected to Aromatic Substituents via Ethynyl Spacers: A DFT Study

Abstract

The simple insertion of an ethynyl spacer between aromatic substituents and benzochalogen cores significantly increases coplanarity and decreases HOMOLUMO energy differences by up to 30% when compared to the corresponding compounds without the ethynyl spacer as determined by DFT analysis. This concept also applies for oligomers.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Mar 25, 2012
Accession Number
ADA586403

Entities

People

  • Jianmin Shi
  • Michael R. Korn
  • Ron J. Pieper

Organizations

  • University of Texas at Tyler

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Acetylenes
  • Alkynes
  • Chemistry
  • Contracts
  • Department Of Defense
  • Dihedral Angle
  • Electrical Properties
  • Energy Gaps
  • Energy Levels
  • Geometry
  • Instructions
  • Materials
  • Military Research
  • Molecules
  • Oligomers
  • Organic Materials
  • Semiconductors

Fields of Study

  • Chemistry

Readers

  • Polymer Science and Technology
  • Quantum Chemistry