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1.
Samireh Esmaeili Samadizadeh Marjaneh Khaleghian Mehrnoosh Shiraz Nader Zabarjad 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2020,94(4):778-788
Russian Journal of Physical Chemistry A - In the current study, the adsorption properties of the molecule (4E,6E)-4-(4-hydroxyphenyldiazenyl)-N-((furan-2-yl)methylene)benzenamine (AZO) on... 相似文献
2.
M. Jafari M. Salehi M. Kubicki A. Khaleghian 《Russian Journal of Coordination Chemistry》2018,44(1):21-31
In the present study, two new zinc complexes with the chemical formulas of [Zn(2-Ampy)(Acac)2] (I) and [Zn(p-Van)2(H2O)2] (II) were synthesized and characterized by FT-IR, 1H NMR, and UV-Vis spectroscopy. Moreover, the crystal structures of the complexes were determined by X-ray diffraction technique. Single-crystal X-ray diffraction analyses (CIF files CCDC nos. 1513672 (I) and 1513673 (II)) revealed that complex I has a distorted square pyramid environment, and complex II has a distorted octahedral geometry. The complexes were also screened for in vitro antibacterial activities against some bacteria. The results show that complexes have the effective antibacterial activities. The complexes were employed to prepare ZnO nanoparticles by the combustion synthesis method at 700°C for 8 h. The nanoparticles were characterized, using powder X-ray diffraction analysis (PXRD), scanning electron microscopy and transmission electron microscope. PXRD analysis showed the presence of pure phase in both samples. Furthermore, the crystallite size was approximately 37 and 42 nm for ZnO prepared from complexes I and II, respectively. 相似文献
3.
M. Monajjemi B. Honarparvar S. M. Nasseri M. Khaleghian 《Journal of Structural Chemistry》2009,50(1):67-77
In this paper extensive systematic computational study has been carried out to justify hydrogen bonding interactions and their influence on the oxygen, nitrogen and hydrogen NQR and NMR parameters of the anhydrous and monohydrated guanine crystal structures at two different levels, B3LYP and MP2, using 6-311++G** and D95** basis sets. These theoretical data have been compared with experimental NMR and NQR measurements. For further investigation, results of cluster calculation have been compared with that of a single molecule. Our theoretical NQR and NMR parameters of 17O, 15N and 2H atoms of anhydrous and monohydrated guanine exhibited extreme sensitivity to electron distribution around mentioned nuclei caused by cooperative influences of various types of hydrogen bonding interactions. Fortunately, our calculated isotropic shielding values and CS tensors for the 17O and 15N nuclei as well as obtained 14N-NQR parameters are in excellent agreement with experimental data. Therefore, we can undoubtedly conclude that for anhydrous and monohydrated guanine tetrameric clusters including intermolecular interactions, our theoretical estimates are in better agreement with observed experimental values than those in which these interactions have been ignored. 相似文献
4.
Rahime Eshaghi Malekshah Maciej Kubicki Ali Khaleghian 《Journal of Coordination Chemistry》2018,71(7):952-968
Four new mononuclear copper(II) complexes with methyl acetoacetate and benzoylacetone in the presence of 1,10-phenanthroline and 2,2′-bipyridine were synthesized and characterized by elemental analyses, FT-IR, and UV–Vis spectroscopy. The molecular structures of complexes [Cu(MAA)(bpy)(ClO4)] (1a), [Cu(bzac)(bpy)]ClO4 (2a), [Cu(MAA)(phen)(ClO4)] (1b) and [Cu(bzac)(phen)(ClO4)] (2b) were determined by single crystal X-ray diffraction technique. 1a, 1b, and 2b are five coordinate with a distorted square pyramidal geometry and the structure of 2a consists of isolated [Cu(bzac)(bpy)]+ cations and perchlorate counter anions. The electrochemical studies of copper complexes in acetonitrile solution showed that CuII/CuI reduction processes are electrochemically irreversible. Cytotoxic activity of complexes was screened, including an MTT assay against gastric cancer cell line (MKN-45). The four Cu(II) complexes exhibited lethal effects against MKN-45 cell lines and the half maximal inhibitory concentration (IC50) values obtained were much lower in comparison with 5-fluorouracil. In addition, MTT and migration studies revealed that benzoylacetone complexes are more active than complexes of methyl acetoacetate against the MKN-45 cancer cell lines. Docking simulations of Cu(II) complexes on DNA revealed that the most stable adducts with DNA bind in the minor groove. All complexes display a binding specificity to the A/T rich regions. 相似文献
5.
MASOOME Sheikhi SIYAMAK Shahab LIUDMILA Filippovich EVGENIJ Dikusar MEHRNOOSH Khaleghian 《结构化学》2018,(8)
In the present work, the molecular structures of two new synthesized dyes:(4,6-dimethylpyrimidin-2-ylamino)(5-p-tolylisoxazol-3-yl)methanol(PS-1) and N-(4,6-dimethylpyrimidin-2-yl)-5-phenylisoxazole-3-carboxamide(PS-2), have been investigated using density functional theory(DFT) in dimethylformamide(DMF) for the first time. The electronic spectra of new dyes in a DMF solvent were carried out by time dependent density functional theory(TD-DFT) method. After quantum-chemical calculations two new dyes for the optoelectronic applications were synthesized. FT-IR spectra of the title compounds are recorded and discussed. NucleusIndependent Chemical Shifts(NICS) calculations have also been carried out for the title compounds. The computed absorption spectral data of the title compounds are in good agreement with the experimental data, thus allowing an assignment of the UV spectra. The HOMO and LUMO molecular orbitals, excitation energies and oscillator strengths for the dyes have also been calculated and presented. 相似文献
6.
Using two techniques of thermogravimetry and differential scanning calorimetry under O2 and N2 gas atmosphere from 25 to 600 °C, the thermal behavior of chromium(VI) oxide CrO3 was investigated. The identity of products at different decomposition steps was confirmed by XRD technique. Both techniques produced similar results supporting the same steps for the compound. The received products were investigated by SEM electron microscope. The form and the size of crystals were investigated. Three distinct energy changes were observed, namely, two endothermic and one exothermic in DSC. The amount of ?H for each peak is also reported. 相似文献
7.
M. Monajjemi L. Mahdavian F. Mollaamin M. Khaleghian 《Russian Journal of Inorganic Chemistry》2009,54(9):1465-1473
A Quantum Mechanics (QM) is used for investigated the nature of metals transport and interaction with single-walled carbon
nanotubes (SWCNTs) inter membranes. Metal species can be transported actively by a combination of SWCNT-membranes conducting
channels that have been used for bio-molecular and detection. This study is based on the interaction of Na, Mg, Al, and Si
with the structural features of SWCNTs in the ground state ab initio, HF theory and DFT calculation have been performed with
the program Gaussian A7 package suite of programs. We used HF and DFT (B3LYP) method for calculation energy, chemical shift
nucleus magnetic resonance and proportion thermodynamic by DFT-IR and DFT-NMR for RWCNT in absence and presence metals. The
basis set used 6-31G and 6-31G* that increasing electronegativity metals increased the total energy. The proportion SWCNTs
were changed by them. In this study presented a comprehensive on effects of metals on SWCNTs, which are on theirs electronic
structure, and transfer of charge from metal to SWCNTs. The results are presented for T = 310 K, the temperature of human’s
body. 相似文献
8.
Maryam Hasanzadeh Mehdi Salehi Maciej Kubicki Seyyed Mohammad Shahcheragh Grzegorz Dutkiewicz Mikołaj Pyziak Ali Khaleghian 《Transition Metal Chemistry》2014,39(6):623-632
New complexes of cobalt(III) with the tridentate and tetradentate Schiff base ligands: 3-methoxy-2-{(Z)[(2-hydroxyphenyl)imino]methyl}phenol (H2L1), 4-[(2-hydroxyphenyl)imino]-2-pentanone (H2L2); and 2-((E)-1-(2-((E)-1-(2-hydroxy-4,5-dimethylphenyl)ethylideneamino)ethylimino)ethyl)-4,5 dimethylphenol (H2L3), namely [CoIII(L1)(N-MeIm)3]PF6 (1), [CoIII(L1)(py)3]ClO4 (2), [Co(L1)(py)3][Co(L1)2] (3) and [CoIII(L2)(N-MeIm)3]PF6 (4) and [Co(L3)(N-MeIm)2]PF6 (5), were synthesized and characterized by physico-chemical and spectroscopic methods. The crystal structures of the complexes were determined by X-ray crystallography. In each of these complexes, the cobalt(III) centre has a slightly distorted octahedral environment, utilizing all available coordination centres of the ligands. The complexes were also screened for in vitro antibacterial activities against four human pathogenic bacteria, and their minimum inhibitory concentrations indicated good antibacterial activities. 相似文献
9.
MEHRNOOSH Khaleghian 《结构化学》2019,38(7)
In order to investigate the non-bonded interaction between picene and B12 N12 nano ring(BNNR) in different orientations and distances, we focused on a single-wall boronnitride B12 N12 nano-ring. The geometry of molecules was optimized using the B3 LYP method with 6-31 g* basis set. The reactivity and stability of picene as an aromatic compound alone and upon exposure to BNNR were checked. Then NBO, FREQ, NICS and adsorption energy of picene alone and in the presence of BNNR Field were derived to estimate the picene structural stability.The results of any order were found to reduce the reactivity and increase the stability for picene in the presence BNNR field. 相似文献
10.
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