To further extend the EEM approach to improve its accuracy, a new approach, in which the different connectivities and hybridized states are introduced to represent the different chemical environments, has been developed. The C, O and N atoms are distinguished between different hybridized states. Different states of hydrogen atoms are defined according to their different connectivities. Furtherm...

The moleculer geometric optimization of 3-Methyl-4-[3-ethoxy-(2-p-metilbenzenesulfonyloxy)-benzylidenamino]-4,5-dihydro-1H-1,2,4-triazol-5-one compound was obtained using HF method and B3LYP, B3PW91 functionals in DFT at the 6-31G(d,p) basis sets. experimental spectral investigations molecule performed FT-IR values 1H/13C-NMR chemical shifts. Computational IR data determined Veda4f program. The...

Recently molecular activity of dimetridazole (DMZ) gained interested due to medical applications. In this study, a computational investigation the solvent impact on solvation free energy, dipole moments, polarizability, hyper-polarizability and characteristic atomic properties; hardness softness quality, chemical potential, electronegativity electrophilicity have been accounted for DMZ. All for...

It is well-documented that certain oxides (such as Re2O7, B2O3, MoO3, V2O5, etc.) can provide friction coefficients of 0.1-0.3 to sliding surfaces at elevated temperatures and thus they are often referred to as lubricious oxides in the tribology literature. In a recently proposed crystal chemical model, Erdemir was able to establish a close correlation between the reported friction coefficients...

The properties of crystalline materials tend to be strongly correlated with their structures, and the prediction crystal structure from only composition is a coveted goal in field inorganic materials. However, even for simplest compositions, such relies on complex network interactions, including atomic or ionic radii, ionicity, electronegativity, position periodic table, magnetism, name few imp...

Carmustine and lomustine nitrosoureas disintegrate to produce reactive intermediates that serve as classic alkylating agents in the body. is given intravenously, while administered orally. They both act anti-cancer drugs; could be used treat brain tumors. To know correct synthesis reactivity of molecules, structural analysis very important. This research indicates characterization carmustine dr...

The epoxy insulators in dc gas-insulated transmission lines (GIL) tend to accumulate surface charges, which causes insulation flashover. Increasing the conductivity of resin, can restrain accumulation charges on insulator, is a potential method improve performance GIL insulators. polymer dielectric strongly influenced by charge trap characteristics polymer. In this work, we introduce chlorine w...

QSAR study has been carried out on the CDK2 inhibitory activity of 6-substituted 2-arylaminopurines in 0D- to 2D-Dragon descriptors. The derived models have revealed that reciprocal hyper-detour index (descriptor Rww) and path/walk 5 Randic shape PW5) played a pivotal role rationalization inhibition titled compounds. Molecular weight (MW), mean atomic volume scaled Carbon atom (Mv) properties s...