Synthesis,Crystal Structure and Theoretical Calculations of N-Benzyl-1-(5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl)cyclopentanamine

N-benzyl-1-(5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl)cyclopentanamine was synthesized via one-pot reaction of appropriate benzylamine, cyclopentanone,(N-isocyanimino)triphenylphosphorane and m-chlorobenzoic acid. The quantum theoretical calculations for crystal structure were performed by density functional theory(DFT/B3LYP/6-311+G*). From the optimized structure, geometric parameters were obtained and experimental measurements were compared with the calculated data. Frontier molecular orbitals(FMOs), total density of states(DOS), molecular electrostatic potential(MEP), molecular properties, natural charges, NMR parameters and NBO analysis for the product were investigated by theoretical calculations.     

DFT Study of Physisorption Effect of the Curcumin on CNT(8,0-6) Nanotube for Biological Applications

In the given work the adsorption properties of molecule curcumin((1 E,6 E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione) on CNT(8,0-6) nanotube were investigated by the density functional theory(DFT) in the solvent water for the first time. The non-bonded interaction effects of compounds curcumin and CNT(8,0-6) nanotube on the electronic properties, UV/Vis spectra, chemical shift tensors and natural charges were determined and discussed. The electronic spectra of the compound curcumin and the complex CNT(8,0-6)/curcumin in the solvent water were calculated by time dependent density functional theory(TD-DFT) for investigation of the maximum wavelength value of molecule Curcumin before and after the non-bonded interaction with the CNT(8,0-6) nanotube and molecular orbitals involved in the formation of absorption spectrum of the complex CNT(8,0-6)/curcumin at maximum wavelength.     

Completely continuous and weakly completely continuous abstract Segal algebras

Let $\mathcal{A}$ be a Banach algebra. It is obtained a necessary and sufficient condition for the complete continuity and also weak complete continuity of symmetric abstract Segal algebras with respect to $\mathcal{A}$ , under the condition of the existence of an approximate identity for $\mathcal{B}$ , bounded in $\mathcal{A}$ . In addition, a necessary condition for the weak complete continuity of $\mathcal{A}$ is given. Moreover, the applications of these results about some group algebras on locally compact groups are obtained.