Abstract
AbstractThe effect of a directional electric‐field on the bonding of the undoped and sulfur 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 a bond‐path, namely the precessions K and K′ 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 of fatigue resistance and fatigue are included where the applied electric‐field reduces and increases the tendency toward bond‐path rupture respectively. A brief discussion is undertaken of applications of the precessions K and K′ including switches, ring opening reactions and molecular rotary motors in the presence of fields that cause a redistribution of ρ(r).
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