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51.
The B3LYP/6-311++G (d,p) density functional approach was used to study the gas-phase metal affinities of Guanosine (ribonucleoside)
for the Li+, Na+, K+, Mg2+, Ca2+, Zn2+, and Cu+ cations. In this study we determine coordination geometries, binding strength, absolute metal ion affinities, and free energies
for the most stable products. We have also compared the results for Guanosine, with our previously reported results for 2′-Deoxyguanosine.
Based on the results, it is obvious that MIA is strongly dependent on the charge-to-size ratio of the cation. Guanosine interacts
more strongly with Zn2+ than do with Mg2+, Ca2+, and Cu+ and therefore stronger interactions lead to higher MIA. In both free molecules and their complexes, the Syn orientation of
the base is stabilized by an intramolecular O5′–H···N3 hydrogen bond and the anti orientation of the base is stabilized by
an intramolecular C–H···O hydrogen bond formed between the (C8-H8) and the O5′ atom of the sugar moiety. It is also interesting
to mention that linear correlation between calculated MIA values and the atomic numbers (Z) of the metal ions of Li+, Na+, and K+ were found. Furthermore, the influences of metal cationization on the strength of the N-glycosidic bond, torsion angles,
angle of pseudorotation (P), and intramolecular C–H···O and O–H···O hydrogen bonds have been studied. Natural bond orbital (NBO) analysis was performed
to calculate the charge transfer and natural population analysis of the complexes. Quantum theory of atoms in molecules (QTAIM)
was also applied to determine the nature of interactions. 相似文献
52.
Ghalib RM Hashim R Sulaiman O Mehdi SH Anis Z Rahman SZ Ahamed BM Abdul Majid AM 《Natural product research》2012,26(22):2155-2158
The leaves of Cinnamomum iners (Reinw. ex Blume-Lauraceae) have been refluxed successively with chloroform and alcohol to get chloroform extract and alcoholic extract. Both the extracts have been assayed for cytotoxicity against human colorectal tumour cells. The chloroform extract exhibited significant cytotoxicity with IC(50) 31?μg mL(-1) (p?0.01). However, ethanol extract was found to be much less cytotoxic with IC(50)?>?200?μg mL(-1). The chloroform extract has been further proceeded for chemical analysis by GC-TOFMS and 178 components were identified including acids, amines, amides, aldehydes, alcohols, esters, benzene derivatives, bicyclic compounds, terpenes, hydrocarbons, naphthalene derivatives, furan derivatives, azulenes, etc. Nine components representing 51.73% of the total chloroform extract were detected as major components. Caryophyllene (14.41%) and Eicosanoic acid ethyl ester (12.17%) are the most prominent components of the chloroform extract. β-Caryophyllene (14.41%) as most abundant compound supports potent cytotoxicity as shown by chloroform extract. 相似文献
53.
Structural Chemistry - In this study, density functional theory (DFT) was employed to predict thermochemical and energetic properties for single-walled carbon nanotubes (SWCNTs) decorated with one... 相似文献
54.
Reza Takjoo Alireza Akbari Mehdi Ahmadi Hadi Amiri Rudbari Giuseppe Bruno 《Central European Journal of Chemistry》2013,11(11):1844-1851
A new Schiff base ligand of 5-bromo-2-hydroxybenzaldehyde S-ethyl-isothiosemicarbazone (H2L) was synthesized and its mixed-ligand Cu(II) complex was also prepared by reaction of Cu(NO3)2·3H2O with H2L and imidazole. Their structures were fully characterized by elemental analysis, FT-IR, molar conductivity and UV-Vis methods. The analytical data suggest that the metal, H2L and imidazole ratios in the Schiff base complex are 1:1:1. Single crystal diffraction was also used to better understand the molecular structure of the Cu(II) complex. The results of physico-chemical analyses of the Schiff base complex reveal the coordination geometry around the central atom is square planar. The H2L ligand (NNO donor) is coordinated to the metal center as a tridentate bionegatively agent. Another position of the square planar geometry is occupied by the imidazole ligand. Furthermore, computational studies of the new complex were performed by carrying out DFT calculations. Geometry optimization and natural band analysis of the complex is discussed in further detail. 相似文献
55.
Mehdi Mousavi-Kamazani Masoud Salavati-Niasari Majid Ramezani 《Journal of Cluster Science》2013,24(3):927-934
This study reports on the synthesis of Cu2S nanoparticles via an ultrasonic method by employing Na2SO3 as a reducing agent. Morphology, structure, and composition of the obtained products were characterized by X-ray diffraction, energy dispersive X-ray analysis, scanning electron microscope and photoluminescence spectroscopy. The effects of time and power of irradiation were studied. 相似文献
56.
Thermodynamic simulation of performance of a dual cycle with stroke length and volumetric efficiency
This article presents finite-time thermodynamics analysis of an irreversible air standard dual cycle. An irreversible dual cycle model which is more close to practice is established. In this model, the effects of stroke length and volume efficiency by considering the nonlinear relation between the specific heats of working fluid and its temperature, the frictional loss, the internal irreversibility, and heat transfer loss are analyzed. The results show that if compression ratio is less than certain value, the power output increases with increasing stroke length, while if compression ratio exceeds certain value, the power output first increases and then starts to decrease with increasing stroke length. With further increase in compression ratio, the increase of stroke length results in decreasing the power output. The results also show that, throughout the compression ratio range, the power output increases with the increasing volumetric efficiency. The results obtained in this study are of importance to provide good guidance for performance evaluation and improvement of practical internal combustion engines. 相似文献
57.
Elaheh Esmaeili Ali Morad Rashidi Yadollah Mortazavi Abbas Ali Khodadadi Mehdi Rashidzadeh 《天然气化学杂志》2013,(5):717-725
In the present study,CNFs,ZnO and Al2O3 were deposited on the SMFs panels to investigate the deactivation mechanism of Pd-based catalysts in selective acetylene hydrogenation reaction.The examined supports were characterized by SEM,NH3-TPD and N2adsorption-desorption isotherms to indicate their intrinsic characteristics.Furthermore,in order to understand the mechanism of deactivation,the resulted green oil was characterized using FTIR and SIM DIS.FTIR results confirmed the presence of more unsaturated constituents and then,more branched hydrocarbons formed upon the reaction over alumina-supported catalyst in comparison with the ones supported on CNFs and ZnO,which in turn,could block the pores mouths.Besides the limited hydrogen transfer,N2 adsorption-desorption isotherms results supported that the lowest pore diameters of Al2O3/SMFs close to the surface led to fast deactivation,compared with the other catalysts,especially at higher temperatures. 相似文献
58.
In this paper the analytical equation of state (EoS) proposed by Ihm‐Song‐Mason was applied to calculate molar volume of mixtures of carbon dioxide with nitrogen and methane. The pair interaction potential has been used to evaluate the second virial coefficients and the ISM EoS parameters (i.e. α and b). The calculated values of the aforesaid quantities were applied to predict the molar volumes for mixtures of carbon dioxide with nitrogen and methane. Agreement with experiment was excellent for both mixtures. 相似文献
59.
60.
Mousa Ghaemy Samaneh Sharifi Seyed Mojtaba Amini Nasab Mehdi Taghavi 《高分子科学杂志,A辑:纯化学与应用化学》2013,50(5):487-497
Two new symmetrical diamines were designed and synthesized having different functional groups such as a pair of phenyl ether linkages, 2,3-diaryl substituted imidazole rings and CF3 groups as pendant, and characterized by FT-IR, 1H and 13C-NMR spectroscopy and elemental analysis. A series of new fluorescent poly(imide-ether)s (PIEs) was prepared by polymerization of the diamines with commercial tetracarboxylic dianhydrides such as pyromellitic dianhydride and 3,3′,4,4′-benzophenone tetracarboxylic dianhydride. The resulting PIEs were amorphous and had intrinsic viscosity [η] in the range of 0.42–0.51 dL/g. The weight average molecular weights (Mw) of these polymers were measured by GPC and were in the range of 28658–35595 g/mol with molecular weight distribution (MWD) of 2.12–2.27. These polymers were readily soluble in a variety of organic solvents and formed low-colored and flexible thin films with cut-off wavelength (λ0) in the range of 385–420 nm, and all PIEs films exhibited high optical transparency. They also possessed good thermal stability with 10% weight loss temperatures (T10%) in the range 486–537°C in N2. The glass transition temperatures (Tg) of PIEs are in the range 251–324°C. These polymers showed fluorescence emission in film and in solution at 459–476 nm with the quantum yields in the range 4–12%. 相似文献