in this work some quantitative structure activity relationship models were developed for prediction of three bioenvironmental parameters of 28 volatile organic compounds, which are used in assessing the behavior of pollutants in soil. these parameters are; half-life, non dimensional effective degradation rate constant and effective péclet number in two type of soil. the most effective descripto...

nickel(ii) complex of [nil2](clo4)2, where l is an unsymmetrical tridentate ligand of 2-(2-aminoethyl)imino-3-butanone oximehas been synthesized by a template condensation reaction. the complex was characterized on the basis of microanalytical, spectroscopic, and other physicochemical properties. x-ray diffraction study of the complex reveals nickel(ii) center in a distorted octahedral environm...

the effect of alkyl substituents on the c-phenyl and/or the n-phenyl ring of benzophenylhydroxamic acid on their molecular structure and hydrogen bonding has been investigated. the predominant configuration in chcl3 is determined by steric and electronic effects. substituents on the c-phenyl ring favor the cis configuration, while substituents in the n-phenyl ring favor a trans configuration. t...

altan derivatives of polycyclic conjugated hydrocarbons were recently introduced and studied in theoretical organic chemistry. we now provide a generalization of the altan concept, applicable to any graph. several earlier noticed topological properties of altan derivatives of polycyclic conjugated hydrocarbons are shown to be the properties of all altan derivatives of all graphs. among these ar...

Predictive quantitative structure–activity relationship was performed on the novel 4-oxo-1,4-dihydroquinoline and 4-oxo-4H-pyrido[1,2-a]pyrimidine derivatives to explore relationship between the structure of synthesized compounds and their anti-HIV-1 activities. In this way, the suitable set of the molecular descriptors was calculated and the important descriptors using the variable selections ...

We have studied light-induced birefringence (LIB) and surface relief grating (SRG) formation in the series of methylacrylate polymers. The effect of material structure such as length of photochromic side chain, glass transition temperature and molecular structure of azo units on LIB and SRG are studied. The optical formation of self-induced SRG on films of these materials is also presented.

The internal structure of a molecule can be presented in terms of intra-molecular (i.e., inter atomic)and inter-molecular energies such as van der Waals, bond and bending, torsion, and inversion energy.In this study, changes in molecular energies of individual asphalt components are evaluated as afunction of physical aging factors. The factors for physical aging such as temperature and pressure...

quantitative structure-property relationship (qspr) for estimating the adsorption of aliphatic alcohols onto activated carbon were developed using substructural molecular fragments (smf) method. the adsorption capacity of activated carbon (gr/100grc) for 150 aliphatic alcohols onto activated carbon (ac) is studied under equilibrium conditions. forward and backwards stepwise regression variable ...