Computer-aided design and modeling of nickel dithiolene near-infrared dyes. 1998 summer research program for high school juniors at the University of Rochester`s Laboratory for Laser Energetics: Student research reports

摘要

Recent advances in computational chemistry have made it feasible to design many types of molecules and predict their properties theoretically. The author applied these techniques to the design of organometallic transition-metal dyes absorbing in the near-infrared region of the spectrum which possess the combination of a large molar extinction coefficient, good chemical and thermal stability, and a high solubility in liquid crystal (LC) hosts. These properties are required for the dye to function as a near-infrared (IR) attenuator in a liquid crystal point diffraction interferometer (LCPDI) device that will be used as a beam diagnostic on the 60-beam OMEGA solid-state Nd:glass laser system at the University of Rochester`s Laboratory for Laser Energetics. Using commercially available software, both the absorption spectra and solubility characteristics of bis[1,2-di-(p-n alkoxyphenyl)ethane-1,2-dithione] nickel dye complexes were modeled in an isotropic host (cyclohexane) and, in most cases, excellent agreement was found with experimental data. Two additional compounds utilizing the same nickel dithiolene core but with alkylthio and phenylalkylthio terminal groups have been designed and show excellent potential to produce dramatic improvements in both solubility and optical density (absorbance) in liquid crystalline hosts. Based upon my work, a new dye not previously reported, 2(C{sub 4}S)2(C{sub 4}SPh)DTNi, has been proposed to satisfy the LCPDI device requirements. The nickel dithiolene dyes may also find important applications in other technology areas such as near-IR photography and laser-based near-IR communications.