J. Appl. Cryst.の発刊に際して

: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

A robust synthesis for magnetic CoFe2O4 nanoparticles via a hydrothermal technique was investigated. The prepared magnetic nanoparticles were characterized using powder X-ray diffraction, scanning, transmission and high-resolution transmission electron microscopies, energy-dispersive X-ray and infrared spectroscopies, thermogravimetric analysis and vibrating sample magnetometry. Based on the obtained data, the prepared powder was composed of ultrafine particles in nanometer size range with highly homogeneous spherical shape and elemental composition. Moreover, the prepared magnetic CoFe2O4 nanoparticles were used as an efficient catalyst for green synthesis of tetrahydropyridines and pyrrole derivatives in excellent yields, with easy work-up and purification of products by non-chromatographic methods. The catalyst can be recovered for subsequent reactions and reused without any appreciable loss of activity. Copyright © 2016 John Wiley & Sons, Ltd.

A robust synthesis and characterization of superparamagnetic CoFe2O4 nanoparticles as an efficient and reusable catalyst for green synthesis of some heterocyclic rings

Mercapto-substituted 1,2,4-triazoles are very interesting compounds as they play an important role in chemopreventive and chemotherapeutic effects on cancer. In recent decades, literature has been enriched with sulfur- and nitrogen-containing heterocycles which are used as a basic nucleus of different heterocyclic compounds with various biological applications in medicine and also occupy a huge part of natural products. Therefore, we shed, herein, more light on the synthesis of this interesting class and its application as a biologically active moiety. They might also be suitable as antiviral and anti-infective drugs.

Chemistry and Biological Activities of 1,2,4-Triazolethiones—Antiviral and Anti-Infective Drugs

Synthesis, antifungal and cytotoxic activities of 2-aryl-3-((piperidin-1-yl)ethyl)thiazolidinones.

Synthesis, antimicrobial evaluation and QSAR studies of novel piperidin-4-yl-5-spiro-thiadiazoline derivatives.

Synthesis, stereochemistry, antimicrobial evaluation and QSAR studies of 2,6-diaryltetrahydropyran-4-one thiosemicarbazones.

Spectral characterization and crystal structure of 5-spiro-(3-methyl-2,6-diphenyltetrahydropyran-4-yl)-4,5-dihydro-[1,3,4]thiadiazole

New series of 2,4-diaryl-3-azabicyclo[3.3.1]nonan-9-one 4'-phenylthiosemicarbazones (compounds 9-16) was obtained from the corresponding 2,4-diaryl-3-azabicyclo[3.3.1]nonan-9-ones. The synthesized compounds have been characterized by their elemental, analytical, and spectral studies. Besides, these reported compounds were screened for their antibacterial and antifungal activities against a spectrum of microbial organisms. These studies proved that against bacteria, compounds 10 and 11 against Bacillus subtilis, compound 13 against Salmonella typhi, show maximum inhibition potency at low concentration (6.25 μg/mL), whereas against fungal, compounds 11, 13, and 16 against Candida albicans and compounds 12 and 13 against Cryptococcus neoformans, showed beneficial antifungal activity at minimum concentration (6.25 μg/mL).

S. Umamatheswari

Papers

Synthesis, antimicrobial evaluation and QSAR studies of novel piperidin-4-yl-5-spiro-thiadiazoline derivatives.

Synthesis, stereochemistry, antimicrobial evaluation and QSAR studies of 2,6-diaryltetrahydropyran-4-one thiosemicarbazones.

Spectral characterization and crystal structure of 5-spiro-(3-methyl-2,6-diphenyltetrahydropyran-4-yl)-4,5-dihydro-[1,3,4]thiadiazole

Synthesis and antimicrobial studies of novel 2,4-diaryl-3-azabicyclo[3.3.1]nonan-9-one 4'-phenylthiosemicarbazones.

Spectral characterization and crystal structure of tetrahydropyran-4-one thiosemicarbazones