Abstract
The below article presents the results of spectroscopic research, theoretical (time-dependent density functional theory (TD-DFT)), microbiological, and antioxidative calculations for three compounds from the group of 1,3,4-thiadiazoles: 2-amino-5-phenyl-1,3,4-thiadiazole (TB), 2-amino-5-(2-hydroxyphenyl)-1,3,4-thiadiazole (TS), 2-amino-5-(2-hydroxy-5-sulfobenzoyl)-1,3,4-thiadiazole (TSF). In the fluorescence emission spectra (TS) of solutions with varying concentrations of hydrogen ions, a particularly interesting effect of dual fluorescence was observed. The aforementioned effect was observed even more clearly in the environment of butan-1-ol, relative to the compound’s concentration. Depending on the modification of the resorcylic substituent (TS and TSF), we observed the emergence of two separate, partially overlapping, fluorescence emission spectra or a single emission spectrum. Interpretation of the obtained spectra using stationary and time-resolved spectroscopy allowed the correlation of the effect’s emergence with the phenomenon of molecular aggregation (of a particular type) as well as, above all, the structure of the substituent system. The overlap of said effects most likely induces the processes related to the phenomenon of charge transfer (in TS) and is responsible for the observed fluorescence effects. Also, the position of the –OH group (in the resorcylic ring) is significant and can facilitate the charge transfer (CT). The determinations of the changes in the dipole moment and TD-DFT calculations further corroborate the above assumption. The following paper presents the analysis (the first for this particular group of analogues) of the fluorescence effects relative to the changes in the structure of the resorcylic group combined with pH effects. The results of biological studies also indicate the highest pharmacological potential of the analogue in the case where the effects of dual fluorescence emission are observed, which predisposes this particular group of fluorophores as effective fluorescence probes or potential pharmaceuticals with antimycotic properties.
Highlights
IntroductionContemporary medicine medicine related related to to the the treatment treatment of of conditions conditions such such as as neoplastic, neoplastic, Contemporary neurodegenerative,or ormycotic mycoticdiseases diseasesrequires requires application of scientific methods relying on neurodegenerative, thethe application of scientific methods relying on the the techniques of molecular spectroscopy and photophysics/photochemistrytotoprovide providean an in-depth in-depth techniques of molecular spectroscopy and photophysics/photochemistry description of of the the physicochemical physicochemical properties properties of of new new compounds compounds offering offering the the aforementioned aforementioned description properties
The fluorescence spectroscopy experiments presented in this paper indicate the emergence in the fluorescence emission spectra of the selected 1,3,4-thiadiazole analogues (TS) of the effect of dual fluorescence in varying pH media or for varying concentrations of the analyzed compounds
The effect studied with the use of fluorescence spectroscopy and by measuring the respective fluorescence lifetimes revealed a strong dependence on the phenomenon of molecular aggregation of the analyzed analogues
Summary
IntroductionContemporary medicine medicine related related to to the the treatment treatment of of conditions conditions such such as as neoplastic, neoplastic, Contemporary neurodegenerative,or ormycotic mycoticdiseases diseasesrequires requires application of scientific methods relying on neurodegenerative, thethe application of scientific methods relying on the the techniques of molecular spectroscopy and photophysics/photochemistrytotoprovide providean an in-depth in-depth techniques of molecular spectroscopy and photophysics/photochemistry description of of the the physicochemical physicochemical properties properties of of new new compounds compounds offering offering the the aforementioned aforementioned description properties. Methods of of molecular molecular spectroscopy spectroscopyare are faced faced with with the the very very difficult difficult and and highly highly engaging engaging task task ( ( methods requiring specific specific specialist specialist knowledge) knowledge) of of identifying identifying new new compounds compounds displaying displaying very very particular particular requiring molecular properties, a multi-directional range of specific pharmacological effects. Molecular properties,oftentimes oftentimesproviding providing a multi-directional range of specific pharmacological. The selected molecules need to be very thoroughly analyzed in terms of their photophysical and effects. The selected molecules need to be very thoroughly analyzed in terms of their photophysical photochemical properties to allow the the identification of the analogues with the the highest potential for and photochemical properties to allow identification of the analogues with highest potential actual medical applications.
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