A Modular Framework for 3 Way Electrochromic Switches

Abstract

We present a computational study of a novel molecular framework using an allylic bridge for electrochromic applications. The molecules were studied using density functional theory (DFT) at the CAM-B3LYP/6-31 G(d) level. We report spectra,(hyper)polarizabilities, and deprotonation energies. Large spectral shifts are predicted spanning the visible spectral window. Both transparent-to-colored and colored-to-colored transitions are predicted to be feasible. High polarizabilities indicate further tunability through environmental factors.

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Document Details

Document Type
Technical Report
Publication Date
Sep 01, 2017
Accession Number
AD1039420

Entities

People

  • B. C. Rinderspacher
  • Jennifer M Elward

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Absorption
  • Absorption Spectra
  • Abstracts
  • Acetylenes
  • Charge Transfer
  • Chemistry
  • Density Functional Theory
  • Dihedral Angle
  • Dipole Moments
  • Electron Acceptors
  • Ground State
  • Isomers
  • Materials
  • Military Research
  • Molecules
  • Spectra
  • Transitions

Fields of Study

  • Physics

Readers

  • Integrated Circuit Design and Technology.
  • Materials Science and Engineering.
  • Quantum Chemistry