Sharif Digital Repository

1-Butyl-3-methylimidazolium tungstate ([BMIm] 2WO 4) ionic liquid supported onto silica sulphamic acid demonstrated desirable performance for oxidation of cyclohexene to adipic acid. Simple experimental procedure, easy product isolation, catalyst recovery and reusability are some attractive features of this protocol  

Influence of the addition of water molecules (n = 1-6) on the interaction energy between Li +, Na +, K + cations and indole molecule as tryptophan amino acid residue is considered at MP2(FULL)/6-311++G(d, p)//B3LYP/6-311++G(d,p) levels of theory. The calculations suggest that the size of cation and the number of water molecules are two important factors that affect the interaction energy between the hydrated metal cation and indole molecule. The strength of cation-π interactions get substantially reduced when the metal ion is solvated or the size of metal cation increases. Quantum theory of atoms in molecules analysis of cation-π interaction indicates that there is a correlation between the... 

Hydrogen bonding interactions between thymine nucleobase and 2'-deoxythymidine nucleoside (dT) with some biological anions such as F - (fluoride), Cl - (chloride), OH - (hydroxide), and NO 3 - (nitrate) have been explored theoretically. In this study, complexes have been studied by density functional theory (B3LYP method and 6-311++G (d,p) basis set). The relevant geometries, energies, and characteristics of hydrogen bonds (H-bonds) have been systematically investigated. There is a correlation between interaction energy and proton affinity for complexes of thymine nucleobase. The nature of all the interactions has been analyzed by means of the natural bonding orbital (NBO) and quantum theory... 

Density functional theory (DFT) method and B3LYP/6-311++G(d,p) basis set were used to determine coordination geometries, binding strength, and metal ion affinity (MIA) for interaction of 2′-deoxythymidine (dT) with alkali metal cations including Li+, Na+, and K+. Calculations demonstrated that the interaction of dT with these cations is tri-coordinated η (O2, O4′, O5′). Among these cations, Li + cation exhibited the most tendency for interaction with dT. Cations via their interaction with dT can affect the N-glycosidic bond length, the values of pseudorotation of the sugar ring, the orientation of base unit with respect to sugar ring and the acidity of O5′H, O3′H, and N3H groups in 2′-dT... 

The synthesis of modified versions of deoxyribonucleic acid is an area that is receiving much attention. The replacement of the nitrogen atom on the nucleobases with boron atom has provided insight into deoxyribonucleic acid and ribonucleic acid stability, recognition, and replication at the atomic level. In the present research, we investigated a detailed density functional theory study of the structural, tautomeric, base-pairing ability, bond dissociation energy, and electronic properties of two boron analogues (i.e., boron substitutions at 4-position and 5-position of uracil) of uracil nucleobase. The effects of these modifications on theirs acid-base properties have been considered. Our... 

Binding of Mg 2+, Ca 2+, Zn 2+, and Cu + metal ions with 2′-deoxythymidine (dT) nucleoside was studied using a density functional theory method and a 6-311++G(d,p) basis set. This work demonstrated that the interaction of dT with these cations is tri-coordinated · (O2, O4′, O5′). Among the four types of cations, Zn 2+ cation exhibited the most tendency to interact with the dT. Cations via their interaction with dT can affect the N-glycosidic bond length, the values of pseudorotation of the sugar ring, the orientation of the base unit with respect to the sugar ring, and the acidity of the O5′H, O3′H, and N3H groups in the dT nucleoside. Natural bond orbital analysis was performed to calculate... 

The interactions between five amino acid based anions ([AA] - (AA = Gly, Phe, His, Try, and Tyr)) and N7,N9-dimethylguaninium cation ([dMG] +) have been investigated by the hybrid density functional theory method B3LYP together with the basis set 6-311++G(d,p). The calculated interaction energy was found to decrease in magnitude with increasing side-chain length in the amino acid anion. The interaction between the [dMG] + cation and [AA] - anion in the most stable configurations of ion pairs is a hydrogen bonding interaction. These hydrogen bonds (H bonds) were analyzed by the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis. Finally, several correlations... 

We compare and contrast the physisorption behavior of imidazolium and butyltrimethylammonium based ionic liquids (ILs) on mono-vacant nitrogen and boron defective hexagonal boron nitride nanoflakes (h-BNNF) using M06-2X/cc-pVDZ level of theory. The presence of defects on the nanoflakes results in an increase in IL binding energy by ~ 1–27 kcal/mol partly due to the lowering of the energy band in the defective nanoflakes. Imidazolium based ILs adsorb energetically more favorably on h-BNNF-VB than on h-BNNF-VN while butyltrimethylammonium based ILs prefer to adsorb on h-BNNF-VN. Upon adsorption of imidazolium ILs on the nanoflakes, an increase in both HOMO and LUMO orbital energies is observed... 

A highly efficient magnetic Brønsted acid catalyst was synthesized based on immobilization of 2-methylimidazole functionalized by chlorosulfonic acid on the surface of silica-coated magnetic nanoparticles (Fe3O4@SiO2-2mimSO3H). The catalyst has an excellent activity and recyclable for at least 6 reaction runs and is proven to be highly effective in the synthes is of α-aminophosphonate compounds in a green way. The facile recovery of the catalyst is carried out by applying an external magnet device. It is both "green" and efficient. The catalyst was fully characterized by techniques of TEM, SEM, FT-IR, TGA, and elemental analysis (CHNS)  

A new catalyst based on metallophthalocyanine nanoparticles has been synthesized and characterized by scanning electron microscopy (SEM). The aqueous oxidation of alcohols to the corresponding carbonyl compounds (aldehydes and ketones) has been studied using tetra-n-butyl-ammonium-peroxo-monosulfate (n-Bu4NHSO5) as an oxidant and a catalytic system consisting of copper (II) phthalocyanine nanoparticles in water. The highly selective oxidation gave excellent yields of related aldehydes or ketones without remarkable over-oxidation of the carboxylic acids. Organic co-solvents, surfactants, and co-catalysts were not used in this catalytic strategy. This strategy was green and time effective. The... 

In this study, ionic liquids formed between 1-ethyl-3-methylimidazolium cation ([emim]+) and alkyltrifluoroborate ([RBF3]-, R = n-CmH2m+1 (m = 1-5)) anions have been investigated theoretically. The interactions between the cation and anions have also been calculated at the MP2/6-311++G(d,p)//B3LYP/6-311++G(d,p) level of theory. The calculated interaction energies were found to decrease in magnitude with the increase of side-chain length in anions. The results of energy decomposition analysis (EDA) show that the interaction of these anions with [emim]+ cation is electrostatic in the nature and the side chain length in the anions has an important effect on the contribution of ΔEelect term. The... 

In this study, two types of ionic liquids (ILs) based on 1 butyl 3 methylimidazolium [Bmim]+ and butyltrimethylammonium [Btma]+ cations, paired to tetrafluoroborate [BF4], hexafluorophosphate [PF6], dicyanamide [DCA], and bis(trifluoromethylsilfonyl)imide [Tf2N] anions, were chosen as adsorbates to investigate the influence of cation and anion type on the adsorption of ILs on the graphene surface. The adsorption process on the graphene surface (circumcoronene) was studied using M06 2X/cc pVDZ level of theory. Empirical dispersion correction (D3) was also added to the M06 2X functional to investigate the effects of dispersion on the binding energy values. The graphene···IL configurations,... 

An efficient method is reported for selective oxidation of various types of sulfides to sulfoxides and sulfones in good to high yields using 30% H 2O2 in the presence of catalytic amounts of molybdate-based catalyst in acetonitrile as solvent at room temperature. The catalyst can be easily recovered and reused for seven reaction cycles without considerable loss of activity  

TiO2 layers were grown via pulse type microarc oxidation process under different applied voltages, frequencies, and duty cycles. Surface chemical composition and phase structure of the synthesized layers were studied utilizing X-ray photoelectron spectroscopy (XPS) and X-ray diffraction (XRD). Furthermore, scanning electron microscope (SEM) and atomic force microscope (AFM) were employed to investigate surface morphology and topography of the layers. It was revealed that the layers had a porous structure with both anatase and rutile phases. The anatase relative content in the layers increased with the applied frequency; meanwhile, it decreased with duty cycle at low applied voltages, but... 

The application of electropulsing treatment (EPT) is studied on the microstructure and hardness of cold-rolled low carbon steel. The effects of electrical pulses on the grain refinement, precipitate size evolution and hardness are investigated. It is found that applying electrical pulse decreases the grain and precipitate size and increases the hardness in the early stages of electropulsing, but the grain and precipitate size is increased and the hardness is decreased by continuing electropulsing. Also, the effect of electropulsing treatment variables as well as treated time and number of periods are discussed. It is demonstrated that increasing treated time can accelerate achieving maximum... 

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 +, Mg 2+, Ca 2+, Zn 2+, 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 20-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 Zn 2+ than do with Mg 2+, Ca 2+, and Cu? and therefore stronger interactions lead to higher MIA.... 

Natural convection heat transfer in a concentric horizontal annulus with annular fins is numerically studied. Due to the low thermal conductivity of water, CuO-water and Al2O3-water nanofluids were used as heat transfer fluids. The effect of three different parameters, including fin spacing, fin eccentricity, and fin thickness at different fin diameters and Rayleigh number range of 104 to 9 (Formula presented.) 105, were studied. The obtained results revealed that Al2O3-water nanofluid has the highest heat transfer rate. The calculated heat transfer rates for Al2O3-water nanofluid for Rayleigh numbers of 9 (Formula presented.) 105, 105, and 104 were respectively up to 12.1%, 26.2%, and 31.6%... 

Natural convection heat transfer in a concentric horizontal annulus with annular fins is numerically studied. Due to the low thermal conductivity of water, CuO-water and Al2O3-water nanofluids were used as heat transfer fluids. The effect of three different parameters, including fin spacing, fin eccentricity, and fin thickness at different fin diameters and Rayleigh number range of 104 to 9 (Formula presented.) 105, were studied. The obtained results revealed that Al2O3-water nanofluid has the highest heat transfer rate. The calculated heat transfer rates for Al2O3-water nanofluid for Rayleigh numbers of 9 (Formula presented.) 105, 105, and 104 were respectively up to 12.1%, 26.2%, and 31.6%... 

Connecting your system or device to an insecure network can create the possibility of infecting by the unwanted files. Malware is every malicious code that has the potential to harm any computer or network. So, detecting harmful files is a crucial duty and an important role in any system. Machine learning approaches use a variety of features such as Opcodes, Bytecodes, and System-calls to achieve accurate malware identification. Each of these feature sets provides a unique semantic view, while, considering the effect of altogether is more reliable to detect attacks. Malware can disguise itself in some views, but hiding in all views will be much more difficult. Multi-View Learning (MVL) is an...