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A novel phthalazine based highly selective chromogenic and fluorogenic chemosensor for Co2+ in semi-aqueous medium: application in cancer cell imaging

17-12-2014 | Smita Patil; Rahul Patil; Umesh Fegade; Banashree Bondhopadhyay; Umesh Pete; Suban K. Sahoo; Narinder Singh; Anupam ..., Photochemical & Photobiological Sciences, 2014

A new phthalazine based chemosensor 3 was developed for the highly selective and sensitive detection of Co2+ in the mixed solvent system, CH3CN–H2O (1 [ ] : [ ] 1, v/v). In the presence of Co2+, the colour of the solution 3 changed from yellow to green; the absorption maxima of 3 was red-shifted ...

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Pigment violet 19 – a test case to define a simple method to simulate the vibronic structure of absorption spectra of organic pigments and dyes in solution

16-12-2014 | Benoît Champagne; Vincent Liégeois; Freddy Zutterman, Photochemical & Photobiological Sciences, 2014

A typical quinacridone pigment, PV19, has been used to analyze the impact of several computational parameters on the UV/vis absorption band shape in solution, simulated using density functional theory and time-dependent density functional theory levels of approximation. These encompass, (i) the ...

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The inner filter effect of Cr(VI) on Tb-doped layered rare earth hydroxychlorides: new fluorescent adsorbents for the simple detection of Cr(VI)

16-12-2014 | Hyunsub Kim; Byung-Il Lee; Song-Ho Byeon, Chemical Communication, 2014

Terbium-doped layered yttrium hydroxychlorides (LYH:xTb) were explored for the simple and convenient detection of Cr(vi) in aqueous solution, where the effective overlap of excitation bands of LYH:xTb with absorption bands of Cr(vi) constructs a new inner filter effect system. The shielding of ...

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Near‐IR Phosphorescent Ruthenium(II) and Iridium(III) Perylene Bisimide Metal Complexes

12-12-2014 | Marcus Schulze, Andreas Steffen, Frank Würthner, Angewandte Chemie International Edition, 2014

Abstract The phosphorescence emission of perylene bisimide derivatives has been rarely reported. Two novel ruthenium(II) and iridium(III) complexes of an azabenz‐annulated perylene bisimide (ab‐PBI), [Ru(bpy)2(ab‐PBI)][PF6]2 1 and [Cp*Ir(ab‐PBI)Cl]PF6 2 are now presented that both show NIR ...

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Two in One: Luminescence Imaging and 730 nm Continuous Wave Laser Driven Photodynamic Therapy of Iridium Complexes

12-12-2014 | Fengfeng Xue; Yang Lu; Zhiguo Zhou; Min Shi; Yuping Yan; Hong Yang; Shiping Yang, Organometallics, 2014

A phosphorescent cationic iridium complex (1) with a donor−π-donor type unit as a N∧N ligand and 2-phenylpyridine as a C∧N ligand was synthesized and characterized. 1 exhibits an intense absorption peak centered at ∼450 nm with a large molar extinction coefficient (ε) of ∼2.4 × 104 M–1 cm–1 and ...

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Formazanate Ligands as Structurally Versatile, Redox-Active Analogues of β-Diketiminates in Zinc Chemistry

10-12-2014 | Mu-Chieh Chang; Peter Roewen; Raquel Travieso-Puente; Martin Lutz; Edwin Otten, Inorganic Chemistry, 2014

A range of tetrahedral bis(formazanate)zinc complexes with different steric and electronic properties of the formazanate ligands were synthesized. The solid-state structures for several of these were determined by X-ray crystallography, which showed that complexes with symmetrical, unhindered ...

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Investigation of Soil Legacy Phosphorus Transformation in Long-Term Agricultural Fields Using Sequential Fractionation, P K-edge XANES and Solution P NMR Spectroscopy

08-12-2014 | Jin Liu; Yongfeng Hu; Jianjun Yang; Dalel Abdi; Barbara J. Cade-Menun, Environmental Science & Technology, 2014

Understanding legacy phosphorus (P) build-up and draw-down from long-term fertilization is essential for effective P management. Using replicated plots from Saskatchewan, Canada, with P fertilization from 1967 to 1995 followed by either P fertilization or P cessation (1995–2010), soil P was ...

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Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding

08-12-2014 | Robert Rüger; Erik van Lenthe; You Lu; Johannes Frenzel; Thomas Heine; Lucas Visscher, Journal of Chemical Theory and Computation, 2014

During the last two decades density functional based linear response approaches have become the de facto standard for the calculation of optical properties of small- and medium-sized molecules. At the heart of these methods is the solution of an eigenvalue equation in the space of single-orbital ...

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Determination of copper, nickel, manganese and cadmium ions in aqueous samples by flame atomic absorption spectrometry after simultaneous coprecipitation with Co(OH)2

07-12-2014 | Author(s): Sayed Zia Mohammadi , Tayebeh Shamspur , Yar Mohammad Baghelani, Arabian Journal of Chemistry, 2014

Publication date: Available online 5 December 2014 Source:Arabian Journal of Chemistry Author(s): Sayed Zia Mohammadi , Tayebeh Shamspur , Yar Mohammad Baghelani A separation-preconcentration procedure was developed for determination of trace amounts of copper, nickel, manganese and ...

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Toward Fully Nonempirical Simulations of Optical Band Shapes of Molecules in Solution: A Case Study of Heterocyclic Ketoimine Difluoroborates

05-12-2014 | Robert Zaleśny; N. Arul Murugan; Faris Gel’mukhanov; Zilvinas Rinkevicius; Borys Ośmiałowski; Wojciech Bartkowiak; H ..., Journal of Physical Chemistry A, 2014

This study demonstrates that a hybrid density functional theory/molecular mechanics approach can be successfully combined with time-dependent wavepacket approach to predict the shape of optical bands for molecules in solutions, including vibrational fine structure. A key step in this treatment is ...

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