Abstract The bifunctional formalism presents an alternative how to obtain the functional value from its derivative by exploiting homogeneous density scaling. In dependence of is suppressed. Consequently, those derivatives have be treated as formal derivatives. For a pointwise correspondence between true and derivative, expression yields same functional. Within can directly obtained (while itsel...

Aim of study is to get a further insight on the contribution of the structural features to the radical scavenging potential of shikonin and its ester derivatives. The radical scavenging activity of shikonin and its ester derivatives have been studied by using density functional theory. The hydrogen bond property of the studied structures has been investigated by using the Atoms in Molecules (AI...

N-Methylation has a significant impact on improving the oral bioavailability, lipophilicity and aqueous solubility of peptide-based lead drug structures. The selected mono-amino acid derivatives Ac-X-OMe, where X = Gly, Val, Leu, Ile, Phe, Met, Cys, Ser, Asp and His as well as their corresponding N-methylated analogues were studied. The clog P values of all N-methylated peptides are greater tha...

Tetraarylpyrroles with a 1-azulenyl substituent were prepared by the reaction of 1-azulenyl ketones, which have various aryl-substituents at their α-position, with benzoin in the presence of ammonium acetate as a nitrogen source of the pyrrole ring. Optical property of the tetraarylpyrroles obtained by the reaction was clarified by UV/Vis spectroscopy and/or time-dependent density functional th...

background chitin and its derivatives (chitosan) are natural biopolymer produced from crustacean shell, which due to their active functional groups such as amine and hydroxyl have high ability to absorb heavy metals from water and wastewater. the aim of this study was to investigate zinc removal from aqueous solutions by using chitin extracted from shrimp shells. material and methods to study t...

The self-assembled (SA) films of imidazole and its derivatives were prepared on the iron surface. The protection abilities of these films against iron corrosion in 0.5 M H2SO4 solution were investigated using electrochemical impedance spectroscopy (EIS) and polarization techniques. The results of EIS and polarization curves demonstrated that films of the imidazole and its derivatives were able ...

The paper is concerned with Shannon sampling reconstruction formulae of derivatives of bandlimited signals as well as of derivatives of their Hilbert transform, and their application to Boas-type formulae for higher order derivatives. The essential aim is to extend these results to non-bandlimited signals. Basic is the fact that by these extensions aliasing error terms must now be added to the ...

The electrochemical behavior of nitrobenzene and its derivatives at chemically-functionalized multi-wall carbon nanotubes (MWNTs) modified electrodes was studied. Experimental results showed that hydroxyl-containing MWNTs exhibited the highest electrocatalytic activity among the used MWNTs because of its weak capacitive features and oxygen-containing functional groups. The cycle voltammetrys of...

In some real world applications, such as spectrometry, functional models achieve better predictive performances if they work on the derivatives of order m of their inputs rather than on the original functions. As a consequence, the use of derivatives is a common practice in functional data analysis, despite a lack of theoretical guarantees on the asymptotically achievable performances of a deri...

3-Arylhydrazono-2,4-dioxo-4-phenylbutanoates have been prepared by the coupling of benzoylpyruvate with aryldiazonium chlorides. Reactions of the 3-arylhydrazono-2,4- dioxo-4-phenylbutanoates with 1-aminoguanidine, semicarbazide, and thiosemicarbazide gave 5-substituted 2-imino-6-azauracil (3a), 6-azauracil (3b), and 2-thio-6-azauracil (3c), respectively. The analytical data of these compounds ...