Growth and characterization of organic material 2-methylamino-5-chlorobenzophenone single crystal by modified vertical Bridgman technique

The organic material 2-methylamino-5-chlorobenzophenone single crystal has been grown by modified vertical Bridgman technique using the single wall ampoule with nano translation. The grown crystal was confirmed by single crystal and powder X-ray diffraction analyses. Fourier transform infrared analysis was used to identify the functional groups present in the grown crystal. High resolution X-ray diffraction studies show the crystalline perfection of the grown crystal. The optical property of the grown crystal was analyzed by UV-vis-NIR and photoluminescence spectral studies. The thermal behavior of the grown crystal was analyzed by thermogravimetric and differential thermal analyses. The dielectric measurements of the grown crystal were carried out with different frequencies and temperatures and the results indicate an increase in dielectric and conductivity parameters with the increase of temperature at all frequencies. The microhardness measurements were performed to analyze the mechanical property of the grown crystal.     

Vibrational spectroscopy (FTIR and FTRaman) investigation using ab initio (HF) and DFT (B3LYP) calculations on the structure of 3-Bromo phenol

The FT-IR and FT-Raman spectra of 3-Bromo phenol (3-BP) molecule have been recorded using Bruker IFS 66V spectrometer in the range of 4000-100 cm(-1). The molecular geometry and vibrational frequencies in the ground state are calculated by using the ab initio Hartree-fock (HF) and DFT (B3LYP) methods with 6-31G (d, p) and 6-311G (d, p) basis sets. The computed values of frequencies are scaled using a suitable scale factor to yield good coherence with the observed values. Making use of the recorded data, the complete vibrational assignments are made and analysis of the observed fundamental bands of molecule is carried out. The geometries and normal modes of vibrations obtained from ab initio HF and B3LYP calculations are in good agreement with the experimentally observed data. The differences between the observed and scaled wave number values of most of the fundamentals are very small in DFT than HF. The inductive effect of halogen atom in the molecule has also been investigated.     

A Fast and Large-Scale Synthesis of 3-Formyl-2-mercaptoquinolines

A convenient, efficient, and inexpensive procedure for the synthesis of 3-formyl-2-mercaptoquinolines 2a–l has been developed by a simple one-pot reaction of 3-formyl-2-chloroquinolines 1a–l with sodium sulfide and hydrochloric acid in ethanol. The structures of all the synthesized compounds were elucidated on the basis of elemental analyses and IR, ¹ H NMR, and mass spectral data.     

Scalably Using Node Attributes and Graph Structure for Node Classification

The task of node classification concerns a network where nodes are associated with labels, but labels are known only for some of the nodes. The task consists of inferring the unknown labels given the known node labels, the structure of the network, and other known node attributes. Common node classification approaches are based on the assumption that adjacent nodes have similar attributes and, therefore, that a node’s label can be predicted from the labels of its neighbors. While such an assumption is often valid (e.g., for political affiliation in social networks), it may not hold in some cases. In fact, nodes that share the same label may be adjacent but differ in their attributes, or may not be adjacent but have similar attributes. In this work, we present JANE (Jointly using Attributes and Node Embeddings), a novel and principled approach to node classification that flexibly adapts to a range of settings wherein unknown labels may be predicted from known labels of adjacent nodes in the network, other node attributes, or both. Our experiments on synthetic data highlight the limitations of benchmark algorithms and the versatility of JANE. Further, our experiments on seven real datasets of sizes ranging from 2.5K to 1.5M nodes and edge homophily ranging from 0.86 to 0.29 show that JANE scales well to large networks while also demonstrating an up to 20% improvement in accuracy compared to strong baseline algorithms.     

Thomas-Fermi Dielectric Screening in Some Binary Semiconductors

Thomas-Fermi (TF) dielectric functions. ϵ( k ) and ϵ( r ) have been estimated for some binary semiconductors. TF functions obtained are found to be in excellent agreement with those calculated by the empirical pseudopotential method.     

Lattice Variation and Stability of NaCl?KCI Mixed Crystals Grown from Aqueous Solutions

An attempt to improve the stability of NaCl KCl mixed system was made by adding KBr to it. Crystals were grown by the slow evaporation method and characterized by X-ray diffraction measurements. A large improvement in stability was observed with crystals grown from (NaCl)_x (KCl)_0.9−x(KBr)_0.1 than from Na_xK_1−xCl solutions.