Spectroscopic and Conductive Properties of Some Charge Transfer Complexes of Iodine

Abstract

The interaction of iodine with donor bases such as neutral red (NR) and 1, 10 -phenanthroline (Ph) have been studied spectrophotometrically in C₂H₅OH. The results indicate the formation of 2:3 charge transfer complexes of the type (base)₂3I₂. Mass, Raman and ¹H NMR spectra have been recorded for each complex. I₃ ^? and I₂ species are observed in these complexes. In addition, the d.c. conductivity is measured in the range (300–400) K°. The energy gap of the ionic conduction has been calculated. The conduction process is thought to involve iodide transfer between polyanions.     

Improved estimation of PM2.5 brown carbon contributions to filter light attenuation

Multiwavelength light attenuation measurements have been acquired as part of thermal/optical carbon analysis in the U.S.Chemical Speciation Network(CSN)and the ...     

Side-by-side comparison of disposable microchips with commercial capillary cartridges for application in capillary isoelectric focusing with whole column imaging detection

Simple-structured, well-functioned disposable poly(dimethylsiloxane) (PDMS) microchips were developed for capillary isoelectric focusing with whole column imaging detection (CIEF-WCID). Side-by-side comparison of the developed microchips with well-established commercial capillary cartridges demonstrated that the disposable microchips have comparable performance as well as advantages such as absence of lens effect and possibility of high-aspect-ratio accompanied with a dramatic reduction in cost.     

Investigation of energy and exergy performance on a small-scale refrigeration system with PCMs inserted between coil and wall of the evaporator cabin

Journal of Thermal Analysis and Calorimetry - Domestic refrigerators have become an indispensable part of the modern life. Since they are connected to the electric mains and operate throughout the...     

Azo-hydrazo Tautomerism and Inclusion Complexation of 1-phenylazo-2-naphthols with Various Solvents and β-cyclodextrin

Spectral characteristics of sudan I (SDI), sudan II (SDII) and mordant violet-5 (MV5) have been studied in various solvents and β-cyclodextrin (β-CD). The inclusion complex of the above molecules with β-CD was analyzed by UV-visible, fluorometry, and DFT methods. The solvent study shows that azo-hydrazo tautomer is present in these molecules. The increase in the fluorescence intensity and a large bathochromic shift in the S₁ state indicate these molecules forms 1:1 inclusion complex with β-CD.     

Ligand dependence of the synthetic approach and chiroptical properties of a magic cluster protected with a bicyclic chiral thiolate

Chiral gold clusters stabilised by enantiopure thiolates were prepared, size-selected and characterised by circular dichroism and mass spectrometry. The product distribution is found to be ligand dependent. Au(25) clusters protected with camphorthiol show clear resemblance of their chiroptical properties with their glutathionate analogue.     

Chemo-enzymatic synthesis and biological evaluation of photolabile nicotinic acid adenine dinuclotide phosphate (NAADP+)

A chemo-enzymatic synthesis of novel caged NAADP+ without the formation of multiple cage compounds has been achieved. The biological activity of the caged NAADP+ was demonstrated by its fast uncaging in intact sea-urchin eggs.     

Support vector regression scoring of receptor-ligand complexes for rank-ordering and virtual screening of chemical libraries

The community structure-activity resource (CSAR) data sets are used to develop and test a support vector machine-based scoring function in regression mode (SVR). Two scoring functions (SVR-KB and SVR-EP) are derived with the objective of reproducing the trend of the experimental binding affinities provided within the two CSAR data sets. The features used to train SVR-KB are knowledge-based pairwise potentials, while SVR-EP is based on physicochemical properties. SVR-KB and SVR-EP were compared to seven other widely used scoring functions, including Glide, X-score, GoldScore, ChemScore, Vina, Dock, and PMF. Results showed that SVR-KB trained with features obtained from three-dimensional complexes of the PDBbind data set outperformed all other scoring functions, including best performing X-score, by nearly 0.1 using three correlation coefficients, namely Pearson, Spearman, and Kendall. It was interesting that higher performance in rank ordering did not translate into greater enrichment in virtual screening assessed using the 40 targets of the Directory of Useful Decoys (DUD). To remedy this situation, a variant of SVR-KB (SVR-KBD) was developed by following a target-specific tailoring strategy that we had previously employed to derive SVM-SP. SVR-KBD showed a much higher enrichment, outperforming all other scoring functions tested, and was comparable in performance to our previously derived scoring function SVM-SP.