An N,N-Dimethylamine ethylimino-appended triazole-linked calix[4]arene conjugate, L, has been synthesized and characterized, and its Cd(2+) complex has been isolated and characterized. The structure of [CdL] was established by computational calculation using B3LYP/LANL2DZ. Time-dependent density functional theory calculations were performed to demonstrate the electronic properties of [CdL]. This highly fluorescing [CdL] has been used to recognize Cys selectively among the 20 naturally occurring amino acids. [CdL] exhibits a minimum detection limit of 58 ppb for Cys, with reusability and reversibility being imparted to the system during sensing. Thus, the sensing of Cys was well demonstrated using various techniques, viz., fluorescence, absorption, visual color change, electrospray ionization MS, (1)H NMR, and live cell imaging experiments.
The full curved wave formalism is used to calculate the phase shifts for the pairs Fe-Co, Co-Zr, and Fe-Zr in the Fe,,Co,,Zr,, amorphous system. The estimated phase shifts are compared with those obtained from the plane wave approximation and the important differences in the region of low k-values are discussed. The comparison with the experimental phase shift functions obtained from the measured EXAFS spectra establish the improvement in the accuray of the calculated phase shifts using the curved wave formalism.Der Formalismus vollstandig gekriimmter Wellen wird benutzt, um die Phasenverschiebungen fur Fe-Co-, Co-Zr-und Fe-Zr-Paare im amorphen System Fe,,Co,,Zr,, zu berechnen. Die berechneten Phasenverschiebungen werden mit denen aus der Naherung der ebenen Wellen verglichen und die bedeutenden Differenzen im Bereich niedriger k-Werte werden diskutiert. Der Vergleich mit den experimentellen Phasenverschiebungsfunktionen aus den gemessenen EXAFS-Spektren bestatigt die Verbesserung in der Genauigkeit der berechneten Phasenverschiebungen mittels des Formalismus vollstandig gekrummter Wellen.
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