Resonance Plugin

This manual gives you a walk-through on how to use the Resonance Plugin:

Introduction

The Resonance Plugin generates all resonance structures of a molecule. The major contributors of the resonance structures can be calculated separately.

As an example see the two structures below: the major resonance contributors of diazomethane, while the structure below them is its canonical form.

images/download/attachments/1806673/resonance.png

Fig. 1 Calculated resonance structures of diazomethane

images/download/attachments/1806673/canonical_resonance.png

Fig. 2 Canonical resonance structure of diazomethane

Options

The following options can be adjusted in the Resonance Options panel:

  • Max. number of structure: maximize the number of structures to display (decrease calculation time).

  • Take canonical form: displays the canonical structure of the molecule.

  • Take major contributors: selects the most relevant structures.

  • Single fragment mode : if checked (default), the results are displayed in separate windows, otherwise the calculation handles unlinked molecules together and the results appear in the same window.

images/download/attachments/1806673/resonance_panel.png

Fig. 3 Resonance Options window