Synthesis,characterization and biological activities of <Emphasis Type=Italic>N</Emphasis>-heteroaromatic hydrazones and their complexes with Pd(II), Pt(II) and Cd(II)

Condensation derivatives of ethyl hydrazinoacetate with 2-formylpyridine and quinoline-2-carboxaldehyde were synthesized. Pd(II), Pt(II) and Cd(II) complexes with the 2-formylpyridine derivative and a Cd(II) complex with the quinoline-2-carboxaldehyde derivative were synthesized and characterized by spectroscopic techniques. In the complexes, both ligands are coordinated in neutral NN bidentate modes, while the remaining two coordination sites are occupied by chloride. All compounds showed biological activity when tested against Escherichia coli, Bacillus subtilis and Staphylococcus aureus.     

A note on hybridization process applied on transformed double step size model

Numerical Algorithms - We introduce a hybrid gradient model for solving unconstrained optimization problems based on one specific accelerated gradient iteration. Having applied a three term...     

Toppling kings in multipartite tournaments by introducing new kings

Let and be two n-tuples of nonnegative integers. An all-4-kings n-partite tournament T(V₁,V₂,…V_n) is said to have a -property if there exists an n-partite tournament T₁(W₁,W₂,…,W_n) such that for each i∈{1,…,n}:

(1)

V_i⊆W_i;

(2)

exactly t_i 4-kings of V_i are not 4-kings in T₁;

(3)

exactly c_i 4-kings of W_i are not vertices of V_i.

We describe all pairs such that there exists an n-partite tournament having -property.     

Preimages of CR submanifolds with generic holomorphic maps

We investigate the notion of CR transversality of a generic holomorphic map f: ℂ ⁿ → ℂ ^m to a smooth CR submanifold M of ℂ ^m . We construct a stratification of the set of non-CR transversal points in the preimage M′ = f ⁻¹ (M) by smooth submanifolds, consisting of points where the CR dimension of M′ is constant. We show the existence of a Whitney stratification for sets which are locally diffeomorphic to the product of an open set and an analytic set. Work on this paper was supported by ARRS, Republic of Slovenia.     

Thermodynamic and kinetic analysis of the reaction between biological catecholamines and chlorinated methylperoxy radicals

The antiradical potency of catecholamines (dopamine, epinephrine, norepinephrine, L-DOPA), metabolites of dopamine (homovanillic acid, 3-methoxytyramine and 3,4-dihydroxyphenylacetic acid) and catechol towards substituted methylperoxy radicals is investigated. The thermodynamic parameters, together with the kinetic approach, are used to determine the most probable mechanism of action. The natural bond orbital and quantum theory of atoms in molecules are utilised to explain the highest reactivity of trichloromethylperoxy radical. The preferred mechanism is dependent both on the thermodynamic and kinetic parameters . The number of chlorine atoms on radical, the presence of intra-molecular hydrogen bond and number of hydroxy groups attached to the aromatic ring significantly influence the mechanism. The results suggest that sequential proton loss electron transfer (SPLET) is the most probable for reaction with methylperoxy and hydrogen atom transfer (HAT) for reaction with trichloromethylperoxy radicals, with a gradual transition between SPLET and HAT for other two radicals. Due to the significant deprotonation of molecules containing the carboxyl group, the respective anions are also investigated. The HAT and SPLET mechanisms are highly competitive in reaction with MP radical, while the dominant mechanism towards chlorinated radicals is HAT. The reactions in methanol and benzene are also discussed.     

Characterization of molecular complexity

We put forward a novel index of molecular complexity, ξ, taking into account the symmetry of a molecular graph and the specificity of structural components considered. The ξ index is defined as the sum of augmented valences of all mutually nonequivalent vertices in a molecular graph. The augmented valence of a vertex in a graph is the sum of its valence and valences of all neighboring vertices with the weight 1/2^d depending on their distance, d, from the vertex. The ξ index is examined on the set of octane isomers and some special classes of graphs. It is also compared with a certain number of alternative complexity measures considered in the literature. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003