Chem 106 Crystal violet theory

Department of Chemistry & Biochemistry

Crystal Violet and Quantum Theory

5 Models for Study

The following are links to webpages that display 3D models of crystal violet and other molecules involved in the color 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.

· Crystal violet cation CV
· Crystal violet alcohol   CVOH
· OH- ion solvated by 4 waters OH-..4waters
· Crystal violet alcohol solvated by 4 waters CVOH...4waters
· Crystal violet - OH transition state solvated by 4 waters  CV..OH...4waters

Worksheet part A. View these surfaces of the CV⁺ion:

   · 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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