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The structural and computational studies of a new molybdenum tetracarbonyl complex of 5,14-dihydro-6,17-dimethyl-8,15-diphenyldibenzo[b,i]-[1,4,8,11]tetraazacyclotetradecine, a 14-membered tetraazaannulene macrocyclic ligand, Me2Ph2H2TAA, were carried out by X-ray crystallography and density functional and natural bond orbital (NBO) theories. The complex showed an interesting intermolecular C-H⋯O hydrogen bond which was supported by n → π∗ interaction, forming a one-dimensional extended chain along the b-axis. Interesting intramolecular C-H⋯π and very short σ → π∗ (C-H⋯CO) interactions stabilized the twisted geometry of the coordinated ligand. © 2019 The Royal Society of Chemistry 2019  

The structural and computational studies of a new molybdenum tetracarbonyl complex of 5,14-dihydro-6,17-dimethyl-8,15-diphenyldibenzo[b,i]-[1,4,8,11]tetraazacyclotetradecine, a 14-membered tetraazaannulene macrocyclic ligand, Me2Ph2H2TAA, were carried out by X-ray crystallography and density functional and natural bond orbital (NBO) theories. The complex showed an interesting intermolecular C-H⋯O hydrogen bond which was supported by n → π∗ interaction, forming a one-dimensional extended chain along the b-axis. Interesting intramolecular C-H⋯π and very short σ → π∗ (C-H⋯CO) interactions stabilized the twisted geometry of the coordinated ligand. © 2019 The Royal Society of Chemistry 2019  

Due to the wide range of applications of metal/graphene-based plasmonic metasurfaces (sensors, absorbers, polarizers), it has become essential to provide an analytical method for modeling these structures. An analytical solution simplified into a circuit model, in addition to greatly reducing the simulation time, can become an essential tool for designing and predicting the behaviors of these structures. This paper presents a high-precision equivalent circuit model to study these structures in one-dimensional and two-dimensional periodic arrays. In the developed model, metallic patches similar to graphene patches are modeled as surface conductivity and with the help of current modes induced... 

Investigation of the X-ray structure of the newly prepared [Ru(NO)(2,6isopPh2Aceq)Cl3] (2,6isopPh2Aceq = bis(2,6-diisopropylphenylimino)acenaphthenequinone) complex revealed for the first time the π-hole interaction involving the coordinated nitrosyl group with DMSO as the solvent of crystallization in the crystal lattice. Processing of CSD data showed only one reported structure. A significant feature of the structure is the presence of n → π∗, π → σ∗, and n → σ∗ interactions due to the coordinated nitrosyl and chloro groups and DMSO. © 2020 The Royal Society of Chemistry  

Different reasons such as power system restructuring, electricity price variation in some hours of a day and growth in the fuel price, have led to more attention to demand response (DR) programmes for consumers. Two important issues in DR programmes are emergency demand response programming (EDRP) and Interruptible/Curtail able (I/C) programme that is utilised as interruptible load contracts (ILC). The EDDR is utilised to decrease the consumption in peak load or critical hours of the day. This occurs by means of customer's behaviour in response to the incentives. However, the curtailment of voluntarily loads in the critical hours considering the consumer requirements is an action that can be... 

Nowadays, genetic disorders, like cancer and birth defects, are a great threat to human life. Since the first noticing of these types of diseases, many efforts have been made and researches performed in order to recognize them and find a cure for them. These disorders affect genes and they appear as abnormal traits in a genetic organism. In order to recognize abnormal genes, we need to predict splice sites in a DNA signal; then, we can process the genetic codes between two continuous splice sites and analyze the trait that it represents. In addition to abnormal genes and their consequent disorders, we can also identify other normal human traits like physical and mental features. So the... 

Herein, we describe for the first time synthesis, characterization, chemosenor behavior, and mechanism of metal ion-ligand interaction of two novel side-armed naphthodiaza-crown macrocycles (L1 and L2) by employing of IR, 1H and 13C NMR, UV–vis, fluorescence spectroscopy, CHN microanalysis and single crystal X-ray diffraction. Preliminary fluorescence studies in ethanol as solvent revealed that the metal ion recognition by L1 was strongly different from L2 suggesting the importance of the number of benzylic side-arms on the extent of the interaction with Mn+. For instance employing fluorescence titration in ethanol showed binding constant values 105 M−1 and 2.6×106 M−1 for L1/Al3+ and... 

This paper introduces a straightforward technique for parameters estimation of the RC equivalent circuit model of a battery cell with the main aim of its implementation in real-time digital simulator frameworks. The RC model parameters are precisely estimated by the analysis of the battery cell voltage curve during relaxation time using the pulse current test. In this regard, Least-squares fitting is used to mitigate the error of the battery cell voltage response, which leads to a precise estimation of the RC model parameters as a function of the state-of-charge. Exponential and Gaussian functions are utilized to define the resistances and the capacitances in the RC model respectively based... 

Considering the widespread applications of resonant phenomena in metasurfaces to bend, slow, concentrate, guide and manipulate lights, it is important to gain deep analytical insight into different types of resonances. Fano resonance and its special case electromagnetically induced transparency (EIT) which are realized in coupled resonators, have been the subject of many studies due to their high-quality factor and strong field confinement. In this paper, an efficient approach based on Floquet modal expansion is presented to accurately predict the electromagnetic response of two-dimensional/one-dimensional Fano resonant plasmonic metasurfaces. Unlike the previously reported methods, this... 

Three new Cu(I) complexes containing bidentate N^N donor ligands with the general formula [Cu(N^N)2][PF6] (N^N = 2,3-diphenyl-6,7-di-p-tolyl-1,4,5,8-tetraazaphenanthrene (L1), 2,3-diphenyl-6,7-di(2-thienyl)-1,4,5,8-tetraazaphenanthrene (L2), and 2,3-diphenyl-6,7-di-p-fluorophenyl-1,4,5,8-tetraazaphenanthrene (L3), were prepared by the reaction of [Cu(CH3CN)4][PF6] with two equivalents of the N^N ligand. Single-crystal X-ray diffraction analysis confirmed that in each complex the metal displays a distorted tetrahedral geometry surrounded by the four N atoms of the two sterically hindered substituted tetraazaphenanthrene (TAP) ligands. Density functional theory (DFT) and time-dependent density... 

Fuel management in PWR nuclear reactors is comprised of a collection of principles and practices required for the planning, scheduling, refueling, and safe operation of nuclear power plants to minimize the total plant and system energy costs to the extent possible. Despite remarkable advancements in optimization procedures, inherent complexities in nuclear reactor structure and strong inter-dependency among the fundamental parameters of the core make it necessary to evaluate the most efficient arrangement of the core. Several patterns have been presented so far to determine the best configuration of fuels in the reactor core by emphasis on minimizing the local power peaking factor (Pq). In... 

Unit Commitment is the optimization process for minimizing the total cost of real power generation meeting the generating units and the system constraints. With the restructuring in power systems, the matter of great concern is the fuel cost and consequently electricity price increase in some hours of the day. Accordingly, the optimum performance of Demand Side Management (DSM) has been gaining great attention recently. In this paper, the effect of the optimum performance of Emergency Demand Response Program (EDRP) on the cost of the unit commitment problem considering the line flow constrains is scrutinized. Due to the fact that the simultaneous adoption of the unit commitment and demand... 

The binuclear cyclometalated complexes [Pt2Me 2(ppy)2(μ-dppm)], 1a, and [Pt2Me 2(bhq)2(μ-dppm)], 1b, in which ppy = 2-phenylpyridyl, bhq = benzo{h}quinoline and dppm = bis(diphenylphosphino)methane, were synthesized by the reaction of [PtMe(SMe2)(ppy)] or [PtMe(SMe 2)(bhq)] with 1/2 equiv of dppm at room temperature, respectively. Complexes 1a and 1b were fully characterized by multinuclear (1H, 31P, 13C, and 195Pt) NMR spectroscopy and were further identified by single crystal X-ray structure determination. A comparison of the intramolecular Pt-Pt and π-π interactions in complexes 1a and 1b has been made on the basis of data on crystal structures and wave functions analysis. The binuclear... 

This paper compares the dynamic and static models of a Lithium-ion battery pack with its electrochemical model as energy storage of an electric vehicle according to the environmental protection agency drive cycles. The dynamic model or the RC equivalent circuit includes a voltage source and double parallel resistor and capacitor networks which are connected in series. The static model includes a voltage source and resistors. Given drive cycles, these models are compared in terms of the battery voltage, state-of-charge, and power loss in an electric vehicle in MapleSim software. Although the state-of-charge and power loss of both models are identical to each other, actually the terminal... 

The current study introduces an approach toward the development of heterogeneous, magnetically recoverable oxovanadium(IV)-salophen complex to employ in the selective oxidation of sulfides using H2O2 as oxidant. A salophen ligand containing hydroxyl functional group was synthesized, which is conducive to successful, covalent immobilization of metal complex onto the silica-modified Fe3O4 magnetic nanoparticles (SMNPs). This type of metal anchoring is achieved through an intermolecular condensation reaction. The in-depth investigation on the catalyst (Fe3O4@SiO2@VO(salophen)) productivity and lifetime in the oxidation of a wide range of linear and aromatic sulfides is well represented and... 

The synthesis, characterization, structural and computational studies of mononuclear Re(I) tricarbonyl complexes of 2,2′-bipyridine (2,2′-bpy) and 2,9-dimethylphenantroline (2,9-Me2Phen), [Re(CO)3(NN)(X)], where NN = 2,2′-bpy, X = Br (1) and X = [sbnd]ONO (3); NN = 2,9-Me2Phen, X = Br (2) and X = [sbnd]ONO (4), are reported. The complexes characterized by crystallographic and spectroscopic methods and elemental analyses. In each complex the Re(I) centre shows the distorted octahedral geometry. Single crystal X-ray diffraction data revealed the endo-nitrito (κ1–ONO) coordination in complexes 3 and 4. It has been shown that the replacement of the bromo ligand in complexes 1 and 2, either by... 

A new hydrazone-Schiff base (H2L) and it corresponding dioxomolybdenum(VI) complex were synthesized and characterized by spectroscopic methods and elemental analyses. The crystal structures of both ligand and its complex were determined by single-crystal X-ray diffraction. A new hydrazone Schiff base, (E)-N′-(3-ethoxy-2-hydroxybenzylidene)isonicotinohydrazide (H2L), has been prepared and characterized by elemental analyses, spectroscopic methods, and single-crystal X-ray diffraction. The corresponding dioxomolybdenum(VI) complex [Mo(O)2(L)(CH3OH)] was synthesized and characterized by spectroscopic methods and by single-crystal X-ray diffraction. The hydrazone ligand coordinates to Mo through... 

A series of new chlorido-tri­carbonylrhenium(I) complexes bearing alkyl-substituted diazabutadiene (DAB) ligands, namely N,N′-bis­(2,4-di­methyl­benzene)-1,4-di­aza­butadiene (L1), N,N′-bis­(2,4-di­methyl­benzene)-2,3-di­methyl-1,4-di­aza­butadiene (L2), N,N′-bis­(2,4,6-tri­methyl­benzene)-2,3-di­methyl-1,4-di­aza­butadiene (L3) and N,N′-bis­(2,6-diiso­propyl­benzene)-1,4-di­azabutadiene (L4), were synthesized and investigated. The crystal structures have been fully characterized by X-ray diffraction and spectroscopic methods. Density functional theory, natural bond orbital and non-covalent interaction index methods have been used to study the optimized geometry in the gas phase and intra-... 

The synthesis, characterization, structural and computational studies of Re(I) tricarbonyl bromo complexes bearing alkyl-substituted 1,4-diazabutadiene ligands, [Re(CO)3(1,4-DAB)Br], where 1,4-DAB = N,N-bis(2,4-dimethylbenzene)-1,4-diazabutadiene,2,4-Me 2DAB (1); N,N-bis(2,4-dimethylbenzene)-2,3-dimethyl-1,4-diazabutadiene,2,4-Me 2DABMe (2); N,N-bis(2,4,6-trimethylbenzene)-1,4-diazabutadiene,2,4,6-Me 3DAB (3); and N,N-bis(2,6-diisopropylbenzene)-1,4-diazabutadiene,2,6-ipr 2DAB (4) are reported. The complexes were characterized by different spectroscopic methods such as FT-IR,1 H-NMR,13C-NMR, and elemental analyses and their solid-state structures were confirmed by X-ray diffraction. In each...