(181d) Calculation of Optical Properties of Molecular Dyes Using Time-Dependent Density Functional Theory (TD-DFT) and Development of Quantitative Structure-Property Relationships (QSPR)
AIChE Spring Meeting and Global Congress on Process Safety
Wednesday, March 29, 2017 - 2:36pm to 2:58pm
In this presentation, TD-DFT methods will be proposed as a valuable tool for the accurate calculation of optical properties of molecular dyes. The methodology used for the calculation of birefringence will be explained in detail and the methodology used to develop a QSPR for dichroic ratios of dyes as a function of molecular descriptors will also be presented.