Abstract
This work presents a regulation effect of external electric fields on geometric structures, polarisability and reaction activity of metal-free naphthalocyanine (H2Nc). In particular, EEF more than 0.015 a.u.(0.77 V/Å) will bend two pairs of opposing molecular arms (naphthalene subunits) to the x-positive and x-negative directions of the planar molecule. Flipping the EEF direction flips also the bending direction of molecular arms. Furthermore, when the EEF is removed, the molecule can be restored to the planar structure. EEF can induce a significant dipole moment transformation (magnitude and direction of the dipole moment), reduce LUMO-HOMO gap of H2Nc, enhance the first hyperpolarizability from 0 to a significant amount, and change the distribution of electrophilic or nucleophilic reaction sites and enhance reactivity of H2Nc. EEF can be used to regulate the structure transformation and properties of H2Nc, which can promote the potential application of H2Nc such as molecular devices or chemical reactions.
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