In 2017,Szilvasi, Tibor; Roling, Luke T.; Yu, Huaizhe; Rai, Prabin; Choi, Sangwook; Twieg, Robert J.; Mavrikakis, Manos; Abbott, Nicholas L. published 《Design of Chemoresponsive Liquid Crystals through Integration of Computational Chemistry and Experimental Studies》.Chemistry of Materials published the findings.Recommanded Product: 105942-08-3 The information in the text is summarized as follows:
We report the use of computational chem. methods to design a chem. responsive liquid crystal (LC). Specifically, we used electronic structure calculations to model the binding of nitrile-containing mesogens (4′-n-pentyl-4-biphenylcarbonitrile) to metal perchlorate salts (with explicit description of the perchlorate anion), which we call the coordinately saturated anion model (CSAM). The model results were validated against exptl. data. We then used CSAM to predict that selective fluorination can reduce the strength of binding of nitrile-containing nematic LCs to metal salt-decorated surfaces and thus generate a faster reordering of LC in response to competitive binding of dimethylmethylphosphonate (DMMP). We tested this prediction via synthesis of fluorinated compounds 3-fluoro-4′-pentyl[1,1′-biphenyl]-4-carbonitrile and 4-fluoro-4′-pentyl-1,1′-biphenyl, and subsequent exptl. measurements of the orientational response of LCs containing these compounds to DMMP. These exptl. measurements confirmed the theor. predictions, thus providing the first demonstration of a chemoresponsive LC system designed from computational chem. The experimental part of the paper was very detailed, including the reaction process of 4-Bromo-2-fluorobenzonitrile(cas: 105942-08-3Recommanded Product: 105942-08-3)
4-Bromo-2-fluorobenzonitrile(cas:105942-08-3) is used as a reagent in the synthesis of picolinamide derivatives as a novel class of 11β-hydroxysteroid dehydrogenase type 1 (11β-HSD1) inhibitors.Recommanded Product: 105942-08-3 4-Bromo-2-fluorobenzonitrile is also used in the preparation of fluorinated CB2 receptor agonists for PET imaging.
Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts