Antimicrobial effects of vanillin-based pyridyl-benzylidene-5-fluoroindolins

In this study, the antimicrobial effect and DNA gyrase inhibitor potential of vanillin-based pyridyl–substituted fluoro-indolines were evaluated. These compounds are synthesized and established through green-chemistry approaches. The inhibition effect on both DNA gyrase A and B was evaluated in silico and in vitro. Agar well diffusion method–based antimicrobial activity against Gram-ve Pseudomonas aeruginosa (MTCC 424) and Escherichia coli (MTCC 443), Gram+ve Streptococcus pyogenes (MTCC 442) and Staphylococcus aureus (MTCC 96), and a clinical isolate of Candida albicans (Fungi) was evaluated. The cytotoxicity of the compounds was assessed over macrophages using the MTT assay. In the results, the target compounds exhibited a broad-spectrum antimicrobial activity against both bacterial types and fungal.     

Molecular vibrations,electronic structure and conformation of diprotonated thiocarbohydrazide

The infrared spectra of diprotonated species of thiocarbohydrazide and its perdeuterated derivative have been examined in the crystalline state. A complete vibrational assignment with a full normal coordinate treatment based on a Urey—Bradley type intramolecular potential Function supplemented with a valence force function for the out of plane and torsional modes is proposed and the origin of the amide II band splittings is explained. A CNDO/2 study of diprotonated thiocarbohydrazide and its neutral molecule is undertaken and the changes in the molecular electronic structures and conformations consequent to protonation are determined and briefly discussed. The magnitude of the N—N⁺H₃ torsional barrier is estimated to be 21 kJ mol^? (5.0 kcal mol^?1) whereas the barrier for the C—N group is found to be 92 kJ mol^?1 (22.0 kcal mol^?1).     

Impact of extended pi conjugation on methyl rotor-induced IVR in aromatic molecules

Laser-induced fluorescence excitation and resolved fluorescence spectra following excitations of the single vibronic levels (SVL) of p-vinyltoluene (p-VT) and p-vinylfluorobenzene (p-VFB) have been measured in a seeded supersonic free-jet expansion. A complete vibronic assignment of the fluorescence spectrum measured following excitation of the 0(0)0-band of p-VT has been presented. Normal vibrational modes in the S0 and S1 states of the molecule have been calculated by CASSCF method, and the correlation between the two set of modes is made by expressing the excited-state normal modes in terms of those of the ground state. The calculations predict that in the excited state methyl and vinyl torsional motions of p-VT are extensively mixed with many of the out-of-plane modes of the aromatic ring. Our resolved fluorescence spectral data measured following SVL excitations essentially agree with such predictions. In the excited state, the molecule exhibits a dramatically low threshold for the rotor-induced IVR in a supersonic jet expansion. Several mechanisms have been discussed to explain the phenomenon.     

Making and breaking of small water clusters: A combined quantum chemical and molecular dynamics approach

We present a combined quantum chemical and molecular dynamics study of cyclic and noncyclic water n-mers ([(H₂O]_n, n = 2–6) at four different temperatures and showcase that the dynamics of small water clusters can reproduce the known properties of bulk water reasonably well. We investigate the making and breaking of the water clusters by computing the hydrogen bond strengths, average lifetimes, and relative stabilities, which are important to understand the complex solution dynamics. We compare the behavior of water clusters in the gas phase and in the solution phase as well as the variation in the properties as a function of cluster size and highlight the notably more interesting cluster dynamics of the water trimer when compared to the other water clusters. © 2019 Wiley Periodicals, Inc.     

A novel similarity measure between intuitionistic fuzzy sets based on the mid points of transformed triangular fuzzy numbers with applications to pattern recognition and medical diagnosis

Similarity measure is an essential tool to compare and determine the degree of similarity between intuitionistic fuzzy sets(IFSs). In this paper, a new similarity measure between intuitionistic fuzzy sets based on the mid points of transformed triangular fuzzy numbers is proposed. The proposed similarity measure provides reasonable results not only for the sets available in the literature but also gives very reasonable results, especially for fuzzy sets as well as for most intuitionistic fuzzy sets. To provide supportive evidence, the proposed similarity measure is tested on certain sets available in literature and is also applied to pattern recognition and medical diagnosis problems. It is observed that the proposed similarity measure provides a very intuitive quantification.     

Synthesis of cubic Li<Subscript>7</Subscript>La<Subscript>3</Subscript>Zr<Subscript>2</Subscript>O<Subscript>12</Subscript> by modified sol–gel process

Polycrystalline cubic Li₇La₃Zr₂O₁₂ (LLZ) with garnet-related type structure has been synthesized at 700 °C by modified sol–gel processes using citric acid as organic complexing agent and butan-1-ol or propan-2-ol as surface active agent. Thermal analysis (thermogravimetric/differential thermal analysis) indicated that the gel must be annealed at around 700 °C to completely remove the organic solvent. X-ray powder diffraction, X-ray fluorescence, and scanning electron microscopic investigations revealed that Al may not be essential to form cubic-phase LLZ; however, the addition of Al₂O₃ led to enhanced sintering of LLZ.     

An ab initio study of pyruvic acid

The geometries and vibrational frequencies of two conformers of pyruvic acid have been obtained at the ab initio second order Möller-Plesset level of theory using the 6-311++G^** basis set. While the calculated geometries have been compared to the experimental microwave data, the vibrational frequencies have been assigned, using the experimental gas phase IR spectra of 13 isotopes of pyruvic acid by a recently developed scaling procedure (IRPROG). An attempt has been made to explain the stability of the eclipsed conformation over the staggered conformation of pyruvic acid by taking account of the molecular orbitals.     

Plasmon induced photoluminescent emission from PED Ag–In alloy

Research on Chemical Intermediates - Blending of two metals possessing localized surface plasmon resonance (LSPR) alters the optical behavior and aids in tuning the resonance frequency of...     

Fabrication of ball clay based low-cost ceramic membrane supports and their characterization for microfiltration application

In this study, the uniaxial pressing method was employed to fabricate low-cost ceramic membrane supports using inexpensive clays for microfiltration applications. The primary precursors used to make different membrane supports (S1–S3) were Ball clay and China clay. Thermogravimetric analysis (TGA), particle size distribution (PSD), contact angle measurements, X-ray diffraction (XRD), and scanning electron microscopy (SEM) were performed in addition to water flux, porosity, water permeability, and average pore size measurements to characterize the membrane. SEM analysis revealed that the surface morphology of the membrane supports varies significantly depending on the raw material composition. The contact angle analysis of the supports revealed that they are hydrophilic, which is suitable for microfiltration applications. The water permeability, average pore size, and porosity of the membrane supports (S1–S3) were 4.31 × 10^?6 – 2.77 × 10^?6 m³/m²s kPa, 1.18–0.31 μm, 44–41%, respectively. Furthermore, the membranes' high pH and chlorine resistance show their suitability for use in harsh chemical cleaning. The production cost of membranes based on raw materials, pressing, and sintering was estimated to be Rs.1319/m² ($17.07), Rs. 978/m² ($12.66) and Rs. 924/m² ($11.96) for the supports S1, S2, and S3, respectively. Thus, membrane supports with low-cost clay materials are now suggested for microfiltration applications.