A single chemosensor with combined ionophore/fluorophore moieties acting as a fluorescent “Off-On” Zn 2+ sensor and a colorimetric sensor for Cu 2+ : Experimental, logic gate behavior and TD-DFT calculations

2017 ◽  
Vol 250 ◽  
pp. 647-658 ◽  
Author(s):  
Marzieh Sohrabi ◽  
Mehdi Amirnasr ◽  
Hossein Farrokhpour ◽  
Soraia Meghdadi
2014 ◽  
Vol 2 (13) ◽  
pp. 1846-1851 ◽  
Author(s):  
Mingda Sun ◽  
Jing Guo ◽  
Qingbiao Yang ◽  
Ning Xiao ◽  
Yaoxian Li

A highly selective and sensitive fluorescent sensor for the detection of hydrazine has been developed. It can trace hydrazine changes in live cells and live fish. The sensing mechanism is well rationalized with the aid of TD-DFT calculations.


Crystals ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 178
Author(s):  
Benazir Chishti ◽  
Zubaida A. Ansari ◽  
Hassan Fouad ◽  
Othman Y. Alothman ◽  
Mohamed Hashem ◽  
...  

The capability of functional logic operations is highly intriguing, but far from being realized owing to limited recognition element (RE) and complex readout signals, which limit their applications. In this contribution, for a visual colorimetric sensor for melamine (MEL) we described the construction of two- and three-input AND logic gate by exploiting the intrinsic peroxidase (POD)-like activity of CeO2 nanorods (NRs) (~23.04% Ce3+ fraction and aspect ratio (RTEM) of 3.85 ± 0.18) as RE at acidic pH (4.5). Further ATP piloted catalytic tuning of POD-like activity in CeO2 NRs employed for a functional logic gate-controlled MEL sensing at neutral pH (7.4). AND logic circuit operated MEL sensing record colorimetric response time of 15 min to produce blue color proportionate to MEL concentration. The fabricated nanozyme (CeO2)-based logic gate sensor probe for MEL at pH 4.5 showed a linear response from 0.004 nM to 1.56 nM with a limit of detection (LOD) of 4 pM; while translation from acidic to neutral pH (at 7.4) sensor exhibited linear response ranging from 0.2 nM to 3.12 nM with a LOD value of 17 pM. Through CeO2 POD-like nanozyme behavior under acidic and neutral pH, the fabricated logic gate sensor showed high affinity for MEL, generating prominent visual output with picomolar sensitivity, good reproducibility, and stability with relative standard deviation (RSD) <1% and 2%, respectively. A feasibility study in real samples (raw milk and milk powder) showed good recoveries with negligible matrix effect, an anti-interference experiment revealed sensor selectivity, highlighting robust sensor practical utility. With the merits of high sensitivity, specificity, low cost, and simplified sample processing, the developed logic-controlled colorimetric MEL sensing platform with appropriate modifications can be recognized as a potent methodology for on-site analysis of various food adulterants and related applications.


RSC Advances ◽  
2017 ◽  
Vol 7 (81) ◽  
pp. 51538-51545 ◽  
Author(s):  
Ying Lv ◽  
Xi Kang ◽  
Sha Yang ◽  
Tao Chen ◽  
Ao Liu ◽  
...  

The effect of ligands and dopants on AuxM13−xNCs was studied by DFT and TD-DFT calculations.


Author(s):  
Serdal Kaya ◽  
Hatice Gülten Aydın ◽  
Selbi Keskin ◽  
Zeynep Ekmekci ◽  
Nurettin Menges

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Abida Ashraf ◽  
Muhammad Islam ◽  
Muhammad Khalid ◽  
Anthony P. Davis ◽  
Muhammad Tayyeb Ahsan ◽  
...  

AbstractHighly selective and sensitive 2,7-naphthyridine based colorimetric and fluorescence “Turn Off” chemosensors (L1-L4) for detection of Ni2+ in aqueous media are reported. The receptors (L1-L4) showed a distinct color change from yellow to red by addition of Ni2+ with spectral changes in bands at 535–550 nm. The changes are reversible and pH independent. The detection limits for Ni2+ by (L1-L4) are in the range of 0.2–0.5 µM by UV–Visible data and 0.040–0.47 µM by fluorescence data, which is lower than the permissible value of Ni2+ (1.2 µM) in drinking water defined by EPA. The binding stoichiometries of L1-L4 for Ni2+ were found to be 2:1 through Job’s plot and ESI–MS analysis. Moreover the receptors can be used to quantify Ni2+ in real water samples. Formation of test strips by the dip-stick method increases the practical applicability of the Ni2+ test for “in-the-field” measurements. DFT calculations and AIM analyses supported the experimentally determined 2:1 stoichiometries of complexation. TD-DFT calculations were performed which showed slightly decreased FMO energy gaps due to ligand–metal charge transfer (LMCT).


2014 ◽  
Vol 18 (06) ◽  
pp. 475-492 ◽  
Author(s):  
Neha Agnihotri ◽  
Ronald P. Steer

The molecular orbital energies and symmetries, electronic state energies and symmetries, and orbital compositions and oscillator strengths for one-photon radiative transitions up to an energy of 4 eV have been calculated by DFT and TD-DFT methods for 15 d0 and d10 metalloporphyrins. Data for both singlet and triplet excited states are reported and used to identify potential candidates for use as photon upconverters by homomolecular triplet–triplet annihilation.


2017 ◽  
Vol 16 (4) ◽  
pp. 539-546 ◽  
Author(s):  
C. Rémy ◽  
C. Allain ◽  
I. Leray

A series of π conjugated naphthalimide derivatives were prepared. Compounds display efficient photoinduced charge transfer in solution which was rationalized by time-resolved spectroscopy and modelled by TD-DFT calculations.


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