排序方式: 共有16条查询结果,搜索用时 15 毫秒
11.
Omid Taheri Mahdi Behzad Abolfazl Ghaffari Maciej Kubicki Grzegorz Dutkiewicz Abolfazl Bezaatpour Hossein Nazari Ali Khaleghian Abolfazl Mohammadi Mehdi Salehi 《Transition Metal Chemistry》2014,39(2):253-259
A series of new derivatives and previously reported Schiff base ligands and their oxidovanadium(IV) complexes were synthesized, characterized and tested as potential antibacterial agents against four human pathogenic bacteria. These N2O2 type Schiff base ligands were derived from the condensation of meso-1,2-diphenyl-1,2-ethylenediamine with different salicylaldehyde derivatives, and their metal complexes were obtained from the reaction of these ligands with bis(acetylacetonato)oxidovanadium(IV). Our studies showed that the metal complexes had moderate antibacterial activity, and this activity was higher than that of the free ligands against both Gram-positive and Gram-negative bacteria. Besides, it was found that the presence of more substituents on the ligands increases the antibacterial activities of both the free ligands and their complexes. The crystal structures of H2L4 and its corresponding complex VOL4 were determined by X-ray crystallography. 相似文献
12.
DFT Study of Physisorption Effect of the Curcumin on CNT(8,0-6) Nanotube for Biological Applications
SIYAMAK Shahab MASOOME Sheikhi MEHRNOOSH Khaleghian IRYNA Balakhanava FATEMEH Azarakhshi 《结构化学》2019,38(1)
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. 相似文献
13.
Pooya Behroozinia Seyedmeysam Khaleghian Saied Taheri Reza Mirzaeifar 《基于设计的结构力学与机械力学》2019,47(1):54-66
Tire durability plays an important role in road transportation safety and is taken very seriously by all tire manufacturers. Defects in tires can cause vehicle instability and create catastrophic accidents. In this article, a finite element model of the intelligent tire is developed using implicit dynamic analysis and is used for defect detection. Processing and analyzing the acceleration signals, measured at the center of the tire inner-liner, for the undamaged and damaged tires, can result in detecting the crack locations around the tire circumference. Additionally, prediction models used for damage diagnosis based on optimized number and location of sensors, was developed. Several sensors located at different locations around the circumference of the damaged tire and away from the crack surface, are used in order to assess sensor location sensitivity from the crack surface. It is observed that the radial component of the acceleration signal has the highest potential to be used as the signal of choice in defect detection as compared to circumferential acceleration signals. 相似文献
14.
The aim of this paper is a better comprehension of the encapsulation and interaction an anticancer drug Altretamine into BN nano ring [BNNR(9,9-5)] and AlN nano ring [AlNNR(9,9-5)]. The electronic and adsorption properties of the molecule Altretamine over the BNNR and AlNNR were theoretically studied in the solvent phase at the B3LYP/6-31G* level of theory for the first time. With the non-bonded interaction of Altretamine, the electronic properties of the BN and AlN nano-cages can be significantly changed. The electronic spectra of the Altretamine drug, complex BNNR/Altretamine and AlNNR/Altretamine in solvent water were calculated by Time Dependent Density Functional Theory (TD-DFT) for the investigation of adsorption effect. According to the natural bond orbital (NBO) results, the molecule Altretamine, BNNR and AlNNR play as both electron donor and acceptor at the complexes BNNR/Altretamine and AlNNR/Altretamine. On the other hand, the charge transfer is occurred between the bonding, antibonding or nonbonding orbitals in the molecule drug, BNNR and AlNNR. As a consequence, BNNR(9,9-5) and AlNNR(9,9-5) can be considered as a drug delivery system for the transportation of Altretamine as anticancer drug within the biological systems. 相似文献
15.
Zeinab Abbasi Maciej Kubicki Ali Khaleghian 《Journal of Coordination Chemistry》2017,70(12):2074-2093
Four novel Schiff base ligands and their copper(II) complexes, [Cu(L1)2] (1), [Cu(L2)2] (2), [Cu(L3)2] (3), and [Cu(L4)2] (4), were synthesized and characterized by elemental analyses, FT-IR, and UV–Vis spectroscopy. The ligands were synthesized from the condensation of 2-methoxyethylamine with various salicylaldehyde derivatives (x-salicylaldehyde for HLn, x = H (n = 1), 5-Br (n = 2), 3-OMe (n = 3), and 4-OMe (n = 4)). The molecular structures of 1, 2, and 3 were determined by the single crystal X-ray diffraction technique. The redox behavior studies of the complexes in acetonitrile display the electronic effects of the groups on the redox potential. The antioxidant activity of the Schiff base ligands and their Cu(II) complexes was evaluated using the 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical scavenging method and FRAP assay. Furthermore, the in vitro anticancer activity of compounds was screened, including MTT and migration assays against gastric cancer cell line (MKN-45). The results show that all ligands and complexes have antioxidant and anticancer activity in a concentration-dependent way. 相似文献
16.
Density functional theory calculations (DFT), as well as hybrid methods (B3LYP) for B18N18-[CoF6]3− complex have been carried out to study the non-bonded interaction. The geometry of the B18N18 has been optimized at B3LYP method with EPR-II basis set and geometry of the [CoF6]3− have been optimized at B3LYP method with Def2-TZVP basis set and Stuttgart RSC 1997 Effective Core Potential. The electromagnetic
interactions of the [CoF6]3− molecule embedded in the B18N18 Nano ring have been investigated at B3LYP and total atomic charges, spin densities, dipole moment and isotropic Fermi coupling
constants parameters in different loops and bonds of the B18N18-[CoF6]3− system have been calculated. Also NBO analysis such as electronic delocalization between donor and acceptor bonds has been
studied by DFT method. Then we have been investigated the lowest unoccupied molecular orbital (LUMO) and the highest occupied
molecular orbital (HOMO) for the lowest energy have been derived to estimate the structural stability of the B18N18-[CoF6]3− system, and the coefficients of s, p and d orbitals of Co-F bonds involved in B18N18-[CoF6]3−.Thus, hybridization of Co and F atoms can be distinguished based on these NBO data. The Gaussian quantum chemistry package
is used for all calculations. 相似文献