Abstract
A multidisciplinary approach for understanding properties of thymine-based copolymer sensors.
Highlights
The waste effluents of industrial plants have a fundamental accountability for the pollution of water, since they contain, among other components, some Polycyclic Aromatic Hydrocarbons (PAHs), the main persistent organic pollutants in water, which are distinguished for being formed by four or more fused benzene rings
The goal of the computational study was to nd indications of the existence of non-covalent interaction between VBT–vinyl phenyl sulfonate (VPS) copolymer and benzo[a] pyrene (BaP), in order to design new sensors by tuning thymine-based copolymers looking for higher copolymer–analyte interactions
Theoretical evidence of the existence of interactions in the ground state could serve as good initial approximation in rational design of thymine copolymers, taking into account that TD-DFT calculations are by far CPU time demanding and they overcome the application of this initial theoretical screening
Summary
The waste effluents of industrial plants have a fundamental accountability for the pollution of water, since they contain, among other components, some Polycyclic Aromatic Hydrocarbons (PAHs), the main persistent organic pollutants in water, which are distinguished for being formed by four or more fused benzene rings. The PAHs are formed during the incomplete combustion of coal, oil, gas, waste and other organic substances such as snuff and grilled meat. These compounds can trigger off serious human diseases, such as cancer and mutagenic processes,[1,2] the development of efficient analytical methods for their detection and quanti cation is a priority. The European Union and the World Health Organization established a maximum acceptable BaP concentration of 10 ng LÀ1 in drinking water.[4] The low concentration levels to be detected, together with the inherent complexity of the matrices where the PAHs are found, makes the determination of these compounds in environmental samples very complicated. The analytical strategies used include chromatographic techniques combined with speci c detection systems.[5,6,7,8] these methods are relatively expensive, use up huge experimental time, and o en include a laborious sample treatment previous to the analysis.[9,10,11,12] In summary, the resources reported in the literature used to achieve the required sensitivity represent a drawback for the design of a routine analysis in environmental laboratories
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
