Search Results (13)

Two new Co(II) coordination compounds viz. [Co(H₂O)(bz)₂(μ-3-Ampy)₂]_n (1) and [Co(4-Mebz)₂(2-Ampy)₂] (2) (wherebz = benzoate, 4-Mebz = 4-Methylbenzoate and Ampy = Aminopyridine) were synthesized and characterized via elemental (CHN), electronic spectroscopy, FT-IR spectroscopy, and thermogravimetric analysis (TGA). The molecular structures were determined by single-crystal X-ray diffraction analysis, inferring that compound 1 crystallizes as a 3-Ampy bridged Co(II) coordination polymer, whereas compound 2 crystallizes as a mononuclear Co(II) compound. Compound 1 unfolds the presence of N–H⋯O, C–H⋯O, O–H⋯O, C–H⋯N and aromatic π⋯π interactions, while for compound 2, N–H⋯O, C–H⋯O, C–H⋯C and C–H⋯π interactions are observed. Both the compounds showcase scarcely reported chelate ring interactions involving the benzoate moiety (chelate ring⋯π in 1 and N–H⋯chelate ring in 2). We also conducted theoretical evaluations comprising of combined QTAIM/NCI plot analysis, DFT energy calculation and MEP surface analysis to analyze the supramolecular interactions present in the crystal structures. As per QTAIM parameters, the predominance of π-stacking interactions over hydrogen bonds in stabilizing the assembly in compound 1 is affirmed. Likewise, in compound 2, both hydrogen bonding (HBs) and C–H⋯π interactions are deemed pivotal in stabilizing the dimeric assemblies. The in vitro antiproliferative activities of compounds 1 and 2 were performed against Dalton’s lymphoma (DL) cancer cell lines through cytotoxicity and apoptosis assays, showcasing higher cytotoxicity of compound 1 (IC₅₀ = 28 μM) over compound 2 (IC₅₀ = 34 μM). Additionally, a molecular docking study investigated the structure–activity relationship of these compounds and allowed an understanding of the molecular behaviour after treatment. Full article

The independent DC bus structure multiport power electronic transformer (IDBS-MPET) is a novel power electronic transformer designed to integrate multiple DC sources and DC loads. Due to the configuration of DC ports, which are directly constructed by the parallel connection of dual active bridge (DAB) converters, the distribution of DC sources and DC loads among the three phases becomes unbalanced. In cases where the load power at certain ports is too high, this imbalance may lead to the over-modulation of the front-end H-bridge (HB). Since the output power at a certain port in the IDBS-MPET is constrained by the loads at other ports, this paper proposes a multiport steady-state power flow allocation method. This method establishes the load sensitivity correlation factor to enable all the ports to adjust power cooperatively based on it. By applying the proposed steady-state power flow allocation method, iterative calculations continuously update the priority of all the ports and their load sensitivity correlation factors. This process ensures that the power flow converges to a steady-state solution. Simulation results for two different IDBS-MPETs demonstrate that the power flow at all the ports effectively meets load requirements, while the front-end HB avoids over-modulation, ensuring the safe and stable operation of the IDBS-MPET. The results validate the effectiveness of the proposed steady-state power flow allocation method. Full article

Hetero-bridged dinuclear oxidovanadium(IV) complexes, [(VO)₂{HB(pz}₃}₂(μ-OH)(μ-O₂CR)] [R = C₂H₅, 1; (CH₃)₃C, 2; (CH₃)₃CCH₂, 3; Ph₂CH, 4; Ph₃C, 5; PhCH₂CH₂, and 6; {HB(pz)₃}⁻ = hydrotris(pyrazolyl)borate], were synthesized and characterized using X-ray crystallography, infrared spectroscopy, UV-VIS spectroscopy, and elemental analysis. Structure analysis revealed that these complexes adopt a μ-hydroxo-μ-carboxylato hetero-bridged dinuclear structure. Magnetic measurements revealed ferromagnetic interactions (J ~ +20 cm⁻¹) between two V(IV) ions. Full article

A convenient synthesis of [HB(HImMe)₃](PF₆)₂ (ImMe = N-methylimidazolyl) is decribed. This salt serves in situ as a precursor to the tris(imidazolylidenyl)borate Li[HB(ImMe)₃] pro-ligand upon deprotonation with ⁿBuLi. Reaction with [W(≡CC₆H₄Me-4)(CO)₂(pic)₂(Br)] (pic = 4-picoline) affords the carbyne complex [W(≡CC₆H₄Me-4)(CO)₂{HB(ImMe)₃}]. Interrogation of experimental and computational data for this compound allow a ranking of familiar tripodal and facially coordinating ligands according to steric (percentage buried volume) and electronic (ν_CO) properties. The reaction of [W(≡CC₆H₄Me-4)(CO)₂{HB(ImMe)₃}] with [AuCl(SMe₂)] affords the heterobimetallic semi-bridging carbyne complex [WAu(μ-CC₆H₄Me-4)(CO)₂(Cl){HB(ImMe)₃}]. Full article

The intra- and intermolecular interactions of selected quinolone carboxylic acid derivatives were studied in monomers, dimers and crystals. The investigated compounds are well-recognized as medicines or as bases for further studies in drug design. We employed density functional theory (DFT) in its classical formulation to develop gas-phase and solvent reaction field (PCM) models describing geometric, energetic and electronic structure parameters for monomers and dimers. The electronic structure was investigated based on the atoms in molecules (AIM) and natural bond orbital (NBO) theories. Special attention was devoted to the intramolecular hydrogen bonds (HB) present in the investigated compounds. The characterization of energy components was performed using symmetry-adapted perturbation theory (SAPT). Finally, the time-evolution methods of Car–Parrinello molecular dynamics (CPMD) and path integral molecular dynamics (PIMD) were employed to describe the hydrogen bond dynamics as well as the spectroscopic signatures. The vibrational features of the O-H stretching were studied using Fourier transformation of the autocorrelation function of atomic velocity. The inclusion of quantum nuclear effects provided an accurate depiction of the bridged proton delocalization. The CPMD and PIMD simulations were carried out in the gas and crystalline phases. It was found that the polar environment enhances the strength of the intramolecular hydrogen bonds. The SAPT analysis revealed that the dispersive forces are decisive factors in the intermolecular interactions. In the electronic ground state, the proton-transfer phenomena are not favourable. The CPMD results showed generally that the bridged proton is localized at the donor side, with possible proton-sharing events in the solid-phase simulation of stronger hydrogen bridges. However, the PIMD enabled the quantitative estimation of the quantum effects inclusion—the proton position was moved towards the bridge midpoint, but no qualitative changes were detected. It was found that the interatomic distance between the donor and acceptor atoms was shortened and that the bridged proton was strongly delocalized. Full article

This paper presents new and original architectures and implementations of two filterless, open-loop digital Class-BD audio amplifiers with constant common mode (CM) output voltage. The first, low-power amplifier consists of four ultrahigh-current EL7158 pin drivers, the OUT pins of which form the H bridge. The drivers are controlled from the extended LBDD PWM modulator and have appropriately set voltage levels on the VL and VH pins. The second proposed amplifier consists of two cooperating H-bridge power stages (HBS) implemented on complementary MOSFET pairs and powered by two different voltages. Both HBSs are driven by four EL7158 pin drivers having appropriately adjusted voltage levels on the VL and VH pins and controlled by an extended LBDD PWM modulator. The hybrid 9 bit DPWM modulator uses a linearized Class-BD double-sided modulation scheme with pre-compensation, enabling the most faithful emulation of natural NBDD PWM and, thus, providing attractive spectral characteristics at the DM output. Basic SPICE simulations and experimental results of the proposed digital Class-BD amplifiers were compared with the conventional digital Class-BD amplifiers. The elimination of CM signals significantly contributes to the reduction in electromagnetic interference (EMI), particularly those produced on the cables connecting the loudspeaker to the HBS terminal. Proposed Class-BD amplifiers with original and new topologies, due to their simple design and easy control (no galvanic isolation of control signals and no floating bias power supplies), which generate no CM voltage and feature excellent DM performance, similar to conventional Class-BD amplifiers, are very attractive solutions for filterless Class-BD amplifiers. Full article

The effect of pH on the supramolecular structure of Helicobacter pylori urease was studied by means of molecular dynamics simulations at seven different pHs. Appropriate urease charge distributions were calculated using a semi-grand canonical Monte Carlo (SGCMC) procedure that assigns each residue’s charge state depending on the assigned individual p$K_{\mathrm{a}}$ obtained by PROPKA. The effect of pH on protein stability has been analyzed through root-mean-square deviation (RMSD), radius of gyration (RG), solvent-accessible surface area (SASA), hydrogen bonds (HB) and salt bridges (SB). Urease catalyses the hydrolysis of urea in 12 active sites that are covered by mobile regions that act like flaps. The mobility of these flaps is increased at acidic pHs. However, extreme acidic conditions cause urease to have the least number of stabilizing interactions. This initiates the process of denaturalization, wherein the four ${\left(\alpha \beta \right)}_3$ subunits of the global structure (($\alpha \beta$)${}_3$)${}_4$ of urease start to separate. Full article

The cascaded multilevel inverter (CMI) is one type of common inverter in industrial applications. This type of inverter can be synthesized either as a symmetric configuration with several identical H-bridge (HB) cells or as an asymmetric configuration with non-identical HB cells. In photovoltaic (PV) applications with the CMI, the PV modules can be used to replace the isolated dc sources; however, this brings inter-module leakage currents. To tackle the issue, the single-source CMI is preferred. Furthermore, in a grid-tied PV system, the main constraint is the capacitive leakage current. This problem can be addressed by providing a common ground, which is shared by PV modules and the ac grid. This paper thus proposes a topology that fulfills the mentioned requirements and thus, CMI is a promising inverter with wide-ranging industrial uses, such as PV applications. The proposed CMI topology also features high boosting capability, fault current limiting, and a transformerless configuration. To demonstrate the capabilities of this CMI, simulations and experimental results are provided. Full article

A new class of six mono- (1; 3-Cl-, 2; 5-Cl-, 3; 6-Cl-) and di-(4; 3,6-Cl, 5; 5,6-Cl-, 6; 3,5-Cl-) chloro-substituted pyrazin-2-amine ligands (1–6) form complexes with copper (I) bromide, to give 1D and 2D coordination polymers through a combination of halogen and hydrogen bonding that were characterized by X-ray diffraction analysis. These Cu(I) complexes were prepared indirectly from the ligands and CuBr₂ via an in situ redox process in moderate to high yields. Four of the pyrazine ligands, 1, 4–6 were found to favor a monodentate mode of coordination to one Cu^I ion. The absence of a C6-chloro substituent in ligands 1, 2 and 6 supported N1–Cu coordination over the alternative N4–Cu coordination mode evidenced for ligands 4 and 5. These monodentate systems afforded predominantly hydrogen bond (HB) networks containing a catenated (μ₃-bromo)-Cu^I ‘staircase’ motif, with a network of ‘cooperative’ halogen bonds (XB), leading to infinite polymeric structures. Alternatively, ligands 2 and 3 preferred a μ₂-N,N’ bridging mode leading to three different polymeric structures. These adopt the (μ₃-bromo)-Cu^I ‘staircase’ motif observed in the monodentate ligands, a unique single (μ₂-bromo)-Cu^I chain, or a discrete Cu₂Br₂ rhomboid (μ₂-bromo)-Cu^I dimer. Two main HB patterns afforded by self-complimentary dimerization of the amino pyrazines described by the graph set notation R₂²(8) and non-cyclic intermolecular N–H∙∙∙N’ or N–H∙∙∙Br–Cu leading to infinite polymeric structures are discussed. The cooperative halogen bonding between C–Cl∙∙∙Cl–C and the C–Cl∙∙∙Br–Cu XB contacts are less than the sum of the van der Waals radii of participating atoms, with the latter ranging from 3.4178(14) to 3.582(15) Å. In all cases, the mode of coordination and pyrazine ring substituents affect the pattern of HBs and XBs in these supramolecular structures. Full article

Various types of σ-hole bond complexes were formed with FX, HFY, H₂FZ, and H₃FT (X = Cl, Br, I; Y = S, Se, Te; Z = P, As, Sb; T = Si, Ge, Sn) as Lewis acid. In order to examine their interactions with a protein, N-methylacetamide (NMA), a model of the peptide linkage was used as the base. These noncovalent bonds were compared by computational means with H-bonds formed by NMA with XH molecules (X = F, Cl, Br, I). In all cases, the A–F bond, which lies opposite the base and is responsible for the σ-hole on the A atom (A refers to the bridging atom), elongates and its stretching frequency undergoes a shift to the red with a band intensification, much as what occurs for the X–H bond in a H-bond (HB). Unlike the NMR shielding decrease seen in the bridging proton of a H-bond, the shielding of the bridging A atom is increased. The spectroscopic changes within NMA are similar for H-bonds and the other noncovalent bonds. The C=O bond of the amide is lengthened and its stretching frequency red-shifted and intensified. The amide II band shifts to higher frequency and undergoes a small band weakening. The NMR shielding of the O atom directly involved in the bond rises, whereas the C and N atoms both undergo a shielding decrease. The frequency shifts of the amide I and II bands of the base as well as the shielding changes of the three pertinent NMA atoms correlate well with the strength of the noncovalent bond. Full article

In this paper, a so-called OPTimized Pulse Width Modulation (OPT-PWM) strategy with a minimal number of commutations for a multilevel converter (MC) is proposed. The principle is based on the reduction of the number of switch commutations by removing the unnecessary ones for each voltage level transition. The OPT-PWM strategy is applied to a five-level H-Bridge Neutral Point Clamped (HB-5L-NPC) inverter. A specific block based on a state machine is added to conventional modulation techniques to perform the transitions from a given voltage level to another one via the best trajectory with a minimal number of commutations. The principle of this additional block can be applied to any modulation technique. In this paper, the proposed strategy is validated first by simulation and then through experimental tests. Full article

The role of various additives (emulsifier, anti-dripping agent) and formulation procedures (pre-dispersion of solid additives in polyol via milling) which influence the flame retardancy of 6,6′-[ethan-1,2-diylbis(azandiyl)]bis(6H-dibenzo[c,e][1,2]oxaphosphin-6-oxid) (EDA-DOPO) containing flexible polyurethane foams has been investigated in this work. For comparison, the flame retardancy of two additional structurally-analogous bridged 9,10-dihydro-9-oxa-10-phosphaphenanthrene-10-oxide (DOPO)-based compounds, i.e., ethanolamine-DOPO (ETA-DOPO) and ethylene glycol-DOPO (EG-DOPO) were also evaluated together with EDA-DOPO in flexible PU foams of various formulations. The flame retardancy of these three bridged-DOPO compounds depends on the type of PU formulation. For certain PU formulations containing EDA-DOPO, lower fire performance was observed. Addition of emulsifier and polytetrafluoroethylene (PTFE) to these PU formulations influenced positively the flame retardancy of EDA-DOPO/PU foams. In addition, dispersion of EDA-DOPO and PTFE via milling in polyol improved the flame retardancy of the PU foams. Mechanistic studies performed using a microscale combustion calorimeter (MCC) and its coupling to FTIR showed no difference in the combustion efficiency of the bridged-DOPO compounds in PU foams. From MCC experiments it can be concluded that these bridged-DOPO compounds and their decomposition products may work primarily in the gas phase as flame inhibitors. The physiochemical behavior of additives in PU formulation responsible for the improvement in the flame retardancy of PU foams was further investigated by studying the dripping behavior of the PU foams in the UL 94 HB test. A high-speed camera was used to study the dripping behavior in the UL 94 HB test and results indicate a considerable reduction of the total number of melt drips and flaming drips for the flame retardant formulations. This reduction in melt drips and flaming drips during the UL 94 HB tests help PU foams achieve higher fire classification. Full article

The downfield shift of the NMR signal of the bridging proton in a H-bond (HB) is composed of two elements. The formation of the HB causes charge transfer and polarization that lead to a deshielding. A second factor is the mere presence of the proton-accepting group, whose electron density and response to an external magnetic field induce effects at the position of the bridging proton, exclusive of any H-bonding phenomenon. This second positional shielding must be subtracted from the full observed shift in order to assess the deshielding of the proton caused purely by HB formation. This concept is applied to a number of H-bonded systems, both intramolecular and intermolecular. When the positional shielding is removed, the remaining chemical shift is in much better coincidence with other measures of HB strength. Full article