In this study, a series of thiophenyl-chalcones derivatives was synthesized and their DPPH ABTS activities were evaluated. All exhibited high antioxidant activity. Among them, 4e ((E)-5-(3-(4-(chlorosulfonyl)-3-hydroxyphenyl)-3-oxoprop-1-en-1-yl)thiophene-2-sulfonyl chloride) have higher activity (IC50 = 13.12 μM) than quercetin 15.49 μM), well-known as agent used standard. The structure-activi...

This article presents a detailed study of the hydrogen adsorption capacities small silicon-lithium binary nanoclusters. The stabilities H2 adsorbed clusters are assured by maximum hardness and minimum electrophilicity principle. Detail computational studies demonstrate that each Li in Si4Li, Si4Li2, Si4Li3 can adsorb 5H2, 4H2, 3H2 molecules, respectively, leading to total gravimetric density 7....

Density functional theory (DFT) was used to study the regioselectivity of copolymerization propylene and bis-styrenic molecules (DVB BVPE) using a zirconocene catalyst. This reveals following: when hydrogen is introduced reactivate catalyst on vinyl bonds containing DVB or BVPE, second bond inserted into polymer in regio-irregular 1,2-way. (I) The 1,2-insertion mode forms more thermodynamically...

Seven transition metal complexes of Mn2+, Ni2+, Co2+, Cu2+ and Zn2+ with 3-aminopyridine (3-APy) as ligand have been synthesized, characterized by different techniques their antibacterial activities were studied. Molecular modeling calculations performed using DMOL3 program in materials studio package which is designed for the realization large scale density functional theory calculation (DFT)....

The fullerenes and their derivatives have been widely used for the purpose of drug delivery sensor applications lately. Within fullerene family, C60 appears as most important one due to its versatile physical chemical properties. Propofol is an anesthetic with reduced cardiovascular risk. In framework this study, adsorption properties, nature interaction, some electronic properties including ha...

MOTIVATION Mutagenicity is among the toxicological end points that pose the highest concern. The accelerated pace of drug discovery has heightened the need for efficient prediction methods. Currently, most available tools fall short of the desired degree of accuracy, and can only provide a binary classification. It is of significance to develop a discriminative and informative model for the mut...

The structure, bonding and reactivity of 2-adamantylidene and its heavier group-14 analogues, 2X (X10H14, X = C-Sn), have been studied at the M06/def2-TZVPP//BP86/def2-TZVPP level of theory. 2-Adamantylidene and its heavier analogues, 2X, have a singlet ground state, where the carbene and silylene bridges in 2C and 2Si are bent similarly to the foiled-type carbenes. The bending of the carbene a...

The present study involved the preparation of organomercury and organotellurium compounds derived from camphor (2-amino-5-methylphenyl) mercury (II) chloride their derivatives by a condensation reaction. Characterization studied was carried out using infrared spectrum (IR), proton nuclear magnetic resonance (1H NMR), elemental analysis (C.H.N). molecular structure investigated density functiona...

Based on the relationship between average local ionization energy Ī(r) and electron affinity Ā(r) with electronic Fukui functions, i.e., f−(r) f+(r), respectively, in this paper, we establish a connection nuclear functions beyond frontier molecular orbitals. As consequence of connection, obtain expressions interpreted as variation nucleophilicity or electrophilicity (weighted by orbital functio...