Accession Number : AD1039420

Title :   A Modular Framework for 3 Way Electrochromic Switches

Descriptive Note : Technical Report,01 Oct 2016,31 Mar 2017

Corporate Author : US Army Research Laboratory Aberdeen Proving Ground United States

Personal Author(s) : Elward, Jennifer M ; Rinderspacher,B C

Full Text :

Report Date : 01 Sep 2017

Pagination or Media Count : 44

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.

Descriptors :   density functional theory , charge transfer , dihedral angle , dipole moments , ground state , molecules , electron acceptors , isomers , absorption spectra , acetylenes , alkynes , electron donors , polymers , alkenes , carbon nanotubes , spectroscopy

Subject Categories : Electrical and Electronic Equipment

Distribution Statement : APPROVED FOR PUBLIC RELEASE