Bromate detection calculation

Computational chemistry, which can predict the spectra of a variety of compounds that cannot be obtained in their pure form, was used to study the highly sensitive detection of bromate in ion chromatography. Several possible ions, molecules and their complexes were constructed by a molecular editor, and optimized by MM2 and MOPAC (PM3) calculations. Their possible electronic spectra were then obtained by the Zerner s Intermediate Neglect of Differential Overlap (ZINDO) (INDO)-Visualyzer in the CAChe program. The Amax of the spectra and the transition dipoles were calculated using the ProjectLeader program. Comparison of the experimental and predicted results indicated that Brs" was the probable reaction product, and that N02 and ClO accelerated the reaction. ... 

In Sections 11.2 and 11.3, highly sensitive detection mechanisms involving bromate formation and chemiluminescence were quantitatively analyzed using computational chemical methods. In the case of bromate, the MOPAC/ZINDO in CAChe programs were used to calculate spectra, while in the case of chemiluminescence, a MOPAC/PM5 program was used to calculate ape values as indicators of electron localization. 

Styrene monomer. A benzene solution of the sample is acidified and titrated with standard potassium bromide bromate solution. The styrene consumes a stoichioimetric amoimt of the liberated free bromine. The end-point of the titration is detected using a dead-stop titrimeter equipped with glass and calomel electrodes. The styrene content is calculated from the amount of bromine consumed. 

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