Fatigue and Fatigue Resistance in S1 Excited State Diarylethenes in
Electric fields
Abstract
The effect of a directional electric-field on the bonding of the undoped
and sulphur doped diarylethene (DTE) switch molecule is investigated
using next generation QTAIM (NG-QTAIM). We introduce chemical bonding
concepts in the form of the least and most preferred directions of
charge density accumulation relative to the associated bond-path, namely
the precessions K and Kʹ that are demonstrated to be much more
responsive to the electric-field than the Laplacian ∇2ρ(rb). A concept
of bond fatigue is presented in terms of the tendency for a bond-path to
rupture that provides directional versions of familiar bonding QTAIM
concepts. Examples are included where the applied directional
electric-field reduces the tendency towards bond-path rupture and also
the converse. A brief discussion is undertaken of applications of the
precessions K and Kʹ including switches, ring opening reactions and
molecular rotary motors in the presence of fields that cause a
redistribution of ρ(r).