Quertinmont, Jean; Beaujean, Pierre; Stiennon, Julien; Aidibi, Youssef; Leriche, Philippe; Rodriguez, Vincent; Sanguinet, Lionel; Champagne, Benoit published their research in Journal of Physical Chemistry B in 2021. The article was titled 《Combining Benzazolo-Oxazolidine Twins toward Multi-state Nonlinear Optical Switches》.Computed Properties of C4H2Br2S The article contains the following contents:
Mol. switches are chem. compounds exhibiting the possibility of reversible transformations between their different forms accompanied by a modification in their properties. Among these, switching of multi-addressable Benzazolo-OXazolidines (BOXs) from a closed form to an open form results in drastic modifications in their linear and nonlinear optical properties. Here, we target mols. containing two identical BOX units (DiBOX) connected by different π-conjugated linkers, and we combine synthesis, UV/visible absorption, and hyper-Rayleigh scattering (HRS) measurements, together with d. functional theory (DFT) calculations Three derivatives have been considered, which differ by the linker: (i) a bithiophene moiety (Bt), (ii) two 3,4-ethylenedioxythiopene (EDOT) units, and (iii) a triad composed of an EDOT-thiophene-EDOT sequence (TtO). As a matter of fact, these systems can adopt three states (CF-CF, POF-POF, and CF-POF) depending on the closed form (CF) or the protonated open form (POF) of each BOX unit. Despite chem. equivalence, stepwise switching of such systems under the addition of a chem. acid or an oxidant has been exptl. evidenced for two of them (DiBOX-Bt and DiBOX-TtO). Then, DFT calculations show that the first BOX opening leads to the formation of a push-pull π-conjugated segment, exhibiting a huge increase in the first hyperpolarizability (β) and a bathochromic shift with respect to the fully closed form. On the contrary, the second BOX opening induces not only a slight bathochromic shift but also a reduction in their β values conferring the great and uncommon abilities to modulate their linear and nonlinear properties over three discrete levels. Among these results, those on DiBOX-Bt agree with the exptl. data obtained by HRS measurements and further shed light on their structure-property relationship. The results came from multiple reactions, including the reaction of 2,5-Dibromothiophene(cas: 3141-27-3Computed Properties of C4H2Br2S)
2,5-Dibromothiophene(cas: 3141-27-3) , is mainly used as pharmaceutical intermediate and synthesis intermediate. 2,5-Dibromothiophene may be used in the preparation of soluble α,ω-diformyl-a-oligothiophenes.Computed Properties of C4H2Br2S
Referemce:
Bromide – Wikipedia,
bromide – Wiktionary