Chem 106 Crystal violet theory

Department of Chemistry & Biochemistry

Malachite Green and Quantum Theory

5 Models for Study

The following are links to webpages that display 3D models of malachite green dye and other molecules involved in the dye bleaching reaction. After opening each webpage, download the model to your computer as a .mol file. Right-click on the molecule (Mac, ctrl-click) and use the File, Save, entry on the pop-up menu.

· Malachite green cation MG
· Malachite green alcohol   MGOH
· OH- ion solvated by 4 waters OH-..4waters
· Malachite green alcohol solvated by 4 waters MGOH...4waters
· Malachite green - OH transition state solvated by 4 waters  MG..OH...4waters

Worksheet part A. View these surfaces of the malachite green cation:

   · Total electron density
    · Electrostatic potential
    · Electrophilic reactivity

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A 4-min Youtube video showing how to save a .mol file from a webpage, with TNT as an example molecule. It is imported into WebMO, the energy is calculated, and the MOs (including HOMO and LUMO) are displayed.

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