Using Solvated Density Functional Theory to Obtain NMR spectra for Azo Dyes

Abstract

Calculations based on Solvated NMR were performed on a number of smaller molecules as well as 3 larger dyes. The calculated data is compared to experimental results and from this it is hoped that calculated NMR spectra of azo dyes can be better understood. The solvated calculations for azo dyes are also investigated to see if they offer any improvement on gas phase calculations. These showed a close agreement when two isomers are compared with one another. For a number of molecules there was some improvement in the spectra while in general the gas phase calculation showed better agreement with experimental results

Optimised Cis-Disperse Azo-Red Molecule