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Theoretical Study on the Vapochromic Ni(II)-Quinonoid Complex: One-Dimensional Stacking Structure-Based Color

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The Journal of Physical Chemistry. A
|October 19, 2022
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This study computationally predicts the crystal structure of Ni(II)-quinonoid complexes, revealing that color changes in vapochromic materials result from band structure modifications. This offers a new strategy for predicting crystal structures and understanding vapochromism.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid-State Physics

Background:

  • Vapochromic Ni(II)-quinonoid complexes change color upon exposure to methanol gas.
  • Previous work reported color changes but lacked crystal structure characterization of the initial purple state (1P).

Purpose of the Study:

  • To computationally predict the crystal structure of the four-coordinate Ni(II)-quinonoid complex (1P).
  • To elucidate the mechanism behind the vapochromism observed in these Ni(II)-quinonoid complexes.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed.
  • Crystal structure prediction involved classical force-field computations followed by DFT optimization.
  • Simulated powder X-ray diffraction patterns were used to validate the predicted structure.

Main Results:

  • The predicted crystal structure of 1P was validated against experimental X-ray diffraction data.
  • The color change was attributed to alterations in the 1D-band structure involving Ni 3d and quinonoid π-orbitals.
  • Weakened intermolecular interactions and a lowered band gap in 1P contribute to the observed red-shift.

Conclusions:

  • A reliable computational strategy for predicting molecular crystal structures was developed.
  • Vapochromism in these complexes is linked to band structure modulation and intermolecular interactions.
  • This research provides novel insights into color switching mechanisms in molecular crystals.