Twelve bis(benzazole) structures with potential ligand character were investigated by means of computational chemistry. Global and local reactivity descriptors within DFT (Density Functional Theory) theory (Fukui functions, chemical potential, hardness, electrophilicity index) have been computed at B3LYP/6-31G(d,p) level of theory. NICS(0) (Nucleus Independent Chemical Shift) index computations...

The hydrogen bonding interaction in the Sarcosine (N-methylglycine)– water complex is studied using ab initio, MP2, and density functional theory (DFT/B3LYP). For this complex, binding energies, dipole–dipole interactions, chemical hardness, and chemical potential have been calculated. Three different basis sets, viz. 6-311 G, 6-311 G, and 6-311 G*, have been used to optimize the geometries by ...

217 Abstract—As silicon devices shrink and their density increases, the low dielectric constant materials instead of SiO 2 film is required. SiOC film as low-k films was deposited by the capacitively coupled plasma chemical vapor deposition and then annealed at 300~500 ℃ to find out the properties of the dependence on the temperature and polarity. This study researched the dielectric constant u...

This work compares a few attempts based on Wavelet and Neural networks, for extracting the Jominy hardness pro les of steels directly from the chemical composition. That is essentially a black-box modeling problem: Wavelet and Neural networks seem powerful, especially when compared with classical methods commonly found in literature. In particular, the paper proposes a multi-network architectur...

Sažetak A study of physico-chemical properties and instrumental measurement of colour and texture was carried out on seven different brands of traditional homemade dry fermented horse salami from Pakrac area. Basic physico-chemical properties, pH values and salt content showed significant variability (p = 0.05), except for the values of aw. Textural and colour parameters (L*, a* and b*) also sh...

In this communication we propose and also verify through ab initio calculations a new electronic structure principle, viz. the minimum magnetizability principle (MMP), to extend the domain of applicability of the conceptual density functional theory (DFT) 1 in explaining the magnetic interactions and magnetochemistry. This principle may be stated as, “A stable configuration/conformation of a mo...

Connective tissue varies widely in its histological appearance and chemical composition. Its physical state ranges from the hardness of bone to the viscous mucopolysaccharides found in synovial fluid. Current evidence would indicate that the special fibrillar and other extracellular constituents are formed by the cells of the connective tissue (1). Certain of these constituents have been shown ...

All aquatic organisms are directly or indirectly affected by the physical characteristics of their environment, especially the chemical composition of the water. The high concentration levels, damage tissues and interfere with the normal growth and proliferation. The aim of this research was to Investigation acute toxicity of ZnSO4 and CuCl2 to Gambusia holbrooki ...

the monolithic oxynitride glasses in sio2-al2o3-b2o3 system were synthesized using sol-gel method. the porous, dried gels were heated in flowing ammonia for different times and varying temperatures. the nitrogen content of the oxynitride glasses was determined using an oxygen-nitrogen analyzer. the chemical bonding state and properties of glasses were investigated by means of fourier transform ...