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Simulation Of Photochromic Compounds Using Density Functional Theory Methods, Pansy Patel

Electronic Theses and Dissertations

This Thesis describes the systematic theoretical study aimed at prediction of the essential properties for the functional organic molecules that belong to diarylethene (DA) family of compounds. Diarylethenes present the distinct ability to change color under the influence of light, known as photochromism. This change is due to ultrafast chemical transition from open to closed ring isomers (photocyclization). It can be used for optical data storage, photoswitching, and other photonic applications. In this work we apply Density Functional Theory methods to predict 6 of the related properties: (i) molecular geometry; (ii) resonant wavelength; (iii) thermal stability; (iv) fatigue resistance; (v) …