Rigid Coumarins: a Complete DFT, TD-DFT and Non Linear Optical Property Study


The electronic structures and photophysical properties of rigid coumarin dyes have been studied by using quantum chemical methods. The ground-state geometries of these dyes were optimized using the Density Functional Theory (DFT) methods. The lowest singlet excited state was optimized using Time -Dependent Density Functional Theory [TD-B3LYP/6-31G(d)]. On… (More)
DOI: 10.1007/s10895-015-1638-6


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