The study presents the influence of structure modulation by introduction of selected donor and acceptor substituents on the properties of 6-(1H-benzimidazole)-2(2,4-dinitrobenzenesulfonate)naphthalene used in thiophenol identification. The presence of -OH and -OR groups enhances the non-linear optics (NLO) response of the marker. The -NO2 substituent maximizes the non-linear response and increases the amount of transferred charge and the charge-transfer distance. The introduction of the -OH, -NO2 and -CN groups into the marker structure significantly improves the solubility and optical availability. The -NO2 group however contributes to mutagenicity and carcinogenicity. The -OH and -OR groups can be successfully used in bioimaging to detect specific molecules containing the -SH group in their structure. At the same time, the -OR group minimizes the energy barrier necessary to break the bond between the chromophore and the linker. The paper also includes a comparison of optical and biological properties of structures before and after identification of thiophenols.
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