The optimized molecular structures and vibrational frequencies of 4-mercaptopyridine（4MPY） monomer and its dihydrate were studied by means of the density functional theory（ DFT）, viz. B3LYP method with the 6-311 ...The optimized molecular structures and vibrational frequencies of 4-mercaptopyridine（4MPY） monomer and its dihydrate were studied by means of the density functional theory（ DFT）, viz. B3LYP method with the 6-311 ＋ ＋ G （d,p） basis set. On the basis of the calculations, the assignments of the vibrational spectra of the monomer and the dihydrate were performed, and so were investigated the changes in the structure and the vibrational spectrum of the di- hydrate as well as the intermolecular force resulting in the formation of the dihydrate. The calculated results show that each of the water molecule planes is vertical to the pyridine ring plane in the dihydrate that is formed via the H-bonds between 4MPY and water molecules. Furthermore, the structure and the vibrational spectrum of 4MPY can be considerably affected by the water molecules.展开更多
In this paper,we propose and demonstrate a high-performance mercury ion sensor with sub-nM detection limit,high selectivity,and strong practicability based on the small molecule of the 4-mercaptopyridine(4-MPY)modifie...In this paper,we propose and demonstrate a high-performance mercury ion sensor with sub-nM detection limit,high selectivity,and strong practicability based on the small molecule of the 4-mercaptopyridine(4-MPY)modified tilted fiber Bragg grating surface plasmon resonance(TFBG-SPR)sensing platform.The TFBG-SPR sensor has a rich mode field distribution and a narrow bandw idth,which can detect the microscopic physical and chemical reactions on the sensor surface with high sensitivity without being disturbed by the external temperature.For the environmental compatibility and highly efficient capture of the toxic mercury ion,4-MPY is modified on the sensor surface forming a stable(4-MPY)-Hg-(4-MPY)structure due to the specific combination between the nitrogen of the pyridine moiety and the Hg+via multidentate N-bonding.Moreover,gold nanoparticles(AuNPs)are connected to the sensor surface through the(4-MPY)-Hg-(4-MPY)structure,which could play an important role for signal amplification.Under the optimized conditions,the limit of detection of the sensor for mercury ions detection in the solution is as low as 1.643×10^(-10)M(0.1643 nM),and the detection range is 1×10^(-9)M-1×10^(-5)M.At the same time,the mercury ion spiked detection with tap water shows that the sensor has the good selectivity and reliability in actual water samples.We develop a valuable sensing technology for on-time environmental Hg t detection and in-vivo point of care testing in clinic applications.展开更多
文摘The optimized molecular structures and vibrational frequencies of 4-mercaptopyridine（4MPY） monomer and its dihydrate were studied by means of the density functional theory（ DFT）, viz. B3LYP method with the 6-311 ＋ ＋ G （d,p） basis set. On the basis of the calculations, the assignments of the vibrational spectra of the monomer and the dihydrate were performed, and so were investigated the changes in the structure and the vibrational spectrum of the di- hydrate as well as the intermolecular force resulting in the formation of the dihydrate. The calculated results show that each of the water molecule planes is vertical to the pyridine ring plane in the dihydrate that is formed via the H-bonds between 4MPY and water molecules. Furthermore, the structure and the vibrational spectrum of 4MPY can be considerably affected by the water molecules.
基金This work was supported by the National Nature Science Foundation of China(Grant Nos.61520106013 and 61727816)Exchange Fund from Key Laboratory of Optical Fiber Sensing and Communications(Ministry of Education of China)(Grant No.ZYGX2019K006)+1 种基金the Fundamental Research Funds for Central Universities(Grant No.DUT19LAB32)the Local Science and Technology Development Fund Projects guided by the central government(Grant No.206Z4801G).
文摘In this paper,we propose and demonstrate a high-performance mercury ion sensor with sub-nM detection limit,high selectivity,and strong practicability based on the small molecule of the 4-mercaptopyridine(4-MPY)modified tilted fiber Bragg grating surface plasmon resonance(TFBG-SPR)sensing platform.The TFBG-SPR sensor has a rich mode field distribution and a narrow bandw idth,which can detect the microscopic physical and chemical reactions on the sensor surface with high sensitivity without being disturbed by the external temperature.For the environmental compatibility and highly efficient capture of the toxic mercury ion,4-MPY is modified on the sensor surface forming a stable(4-MPY)-Hg-(4-MPY)structure due to the specific combination between the nitrogen of the pyridine moiety and the Hg+via multidentate N-bonding.Moreover,gold nanoparticles(AuNPs)are connected to the sensor surface through the(4-MPY)-Hg-(4-MPY)structure,which could play an important role for signal amplification.Under the optimized conditions,the limit of detection of the sensor for mercury ions detection in the solution is as low as 1.643×10^(-10)M(0.1643 nM),and the detection range is 1×10^(-9)M-1×10^(-5)M.At the same time,the mercury ion spiked detection with tap water shows that the sensor has the good selectivity and reliability in actual water samples.We develop a valuable sensing technology for on-time environmental Hg t detection and in-vivo point of care testing in clinic applications.
