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Journals and Conferences
A coumarin-based derivative (1), a highly selective and sensitive turn-on fluorogenic probe for the detection of HSO4- ions in aqueous solution, has been designed and synthesized. Various spectroscopic and DFT calculations revealed that H-bonding between the phenolic -OH and imine nitrogen of 1 played a crucial role in its high selectivity for HSO4-.
An indole conjugated coumarin 1 for KCN chemodosimeter has been prepared and displayed considerable dual changes in both absorption (blue-shift) and emission (turn-on) bands exclusively for KCN. DFT/TDDFT calculations support that the fluorescence enhancement of 1-KCN is mainly due to blocking of the ICT process.
All electron relativistic density functional theory (DFT) based calculations using numerical atom-centered orbitals have been carried out to explore the relative stability, atomic, and electronic structure of a series of stoichiometric TiO2 anatase nanoparticles explicitly containing up to 1365 atoms as a function of size and morphology. The nanoparticles… (More)
We investigated the influence of size and structure on the electronic structure of TiO2 nanoparticles 0.5-3.2 nm in diameter, in both vacuum and water, using density functional theory (DFT) calculations. Specifically, we tracked the optical and electronic energy gap of a set of (TiO2)n nanoparticles ranging from small non-bulklike clusters with n = 4, 8,… (More)
It has recently been shown that the types of intramolecular magnetic interactions of diradical systems can be changed by the types of radical group: syn-group (or α-group) and anti-group (or β-group). The aim of this study is to establish a useful scheme to understand and explain the intramolecular magnetic interactions in diradical systems regardless of… (More)
Calix[n]triazoles are developed as new derivatives in the calixarene family. Calixtriazole compounds 2-4 are synthesized using an iterative convergent strategy including an inter-/intramolecular copper(I)-catalyzed azide-alkyne cycloaddition reaction. Solid-state structures are clearly refined to give 1,2-alternate and partial cone conformations for… (More)
The intramolecular magnetic coupling constants (J) of 9 diradicals (i-ix) coupled with an aromatic ring were investigated by means of unrestricted density functional theory (DFT) calculations [UB3LYP/6-311++G(d,p)]. For these diradicals, a remarkable linear relationship between the calculated and experimental J values was found. In this study, we suggest… (More)
New phenothiazine-based organic dyes with two anchoring groups at 3,7 positions and systematic alkyl chains on nitrogen were prepared. Their TiO(2)-Pt composites showed excellent photo-catalytic activities in visible light-induced water splitting. Interestingly, phenothiazine dyes with longer alkyl chains showed better stability in catalytic systems.
Titanium dioxide (TiO2), as a semiconductor metal oxide, has been one of the most popular materials studied in the field of photocatalysis. In the present study, the properties of single oxygen vacancies of (TiO2)35, a prototype of an anatase nanoparticle, were investigated by DFT calculations. (TiO2)35 is the minimum sized model (∼2 nm) for a bipyramidal… (More)
New bifunctional electrochromic systems were developed by combination of reductive anthraquinone with oxidative ferrocene redox systems. The resultant ferrocenylanthraquinones demonstrated enhanced stability in electrochromic performance through the concomitant reductive electrochromism and oxidative counting action. The displayed colors were dependent on… (More)