Search

Synthesis and crystal structure with extensive biological activity of the copper sulfadimethoxine complex in the presence of secondary ligand 3-methyl pyridine (title molecule) has been reported earlier. Crystal structure of the title molecule crystallizes in monoclinic space group P21/n. The extension of this work, stability, and reactivity of the title molecule are carried out in the DFT platform using Schrödinger software at B3LYP/LAV2P** level. The theoretically optimized structure of the title molecule in gaseous phase is well matched with the X-ray data. The chemical nature of molecule can be analyzed by employing quantum chemical calculations and HOMO-LUMO energies of the title molecule show the charge transfer occurs within the molecule. The individual atomic charge values are obtained from the Mulliken population analysis (MPA), which reveal the binding site of the title molecule. The stability of the title molecule arising from hyper-conjugative interactions and charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The effect of nitrogen and oxygen atoms on weak intermolecular interactions has been systematically analyzed via energy framework analysis for title molecule. The molecular docking study has been confirmed the title molecule interacts with DNA in a groove binding site. [ABSTRACT FROM AUTHOR]

Quantum descriptors of cadmium complex of sulfamethazine and free ligand sulfamethazine are calculated, and the result of these studies has revealed that complex molecule is having high negative dock energy as compared to that of free ligand. Molecular docking studies have been performed against enzyme receptor to rationalize the inhibitory properties of cadmium complex and free ligand. Results demonstrated that metal complexes are stronger inhibitors of protein molecules as compared to free ligand, which warrant further development of organo-metallics as active inhibitors. The author has synthesized and worked out the 3D structure independently to carry out density functional theory studies and Hirshfeld surface analysis of the complex. Cadmium complex of sulfamethazine has been synthesized and characterized by IR and 1H NMR spectroscopy. Antimicrobial activity has been studied with gram-positive and gram-negative bacteria to understand the biological activity of the title molecule and compared with free ligand. [ABSTRACT FROM AUTHOR]

Synthesis of the Ni(II) complex of sulfathiazole was carried out and the crystal structure was determined independently. The various vibration patterns of ligand and its Ni(II) complex are studied by IR spectroscopy. Also, the optimized geometry of the complex is derived from DFT/B3LYP calculations and the results are compared with the experimental one. Bond strengths and first hyperpolarizability of the complex are studied by NBO and NLO analysis, respectively. Also, the molecular properties such as charge transfer are clarified using MPA and FMO analysis. The visualized and correlated in a novel way through qualitative analysis using the Hirshfeld surface and 3 D energy frameworks are performed for the complex. The Ni-STZ complex is studied for the binding properties with CT-DNA employing UV-Vis and viscosity measurement techniques. The molecular docking analyses corroborate well the experimental results of DNA binding. Also, the toxicity of the complex is performed on brine shrimp bioassay. [ABSTRACT FROM AUTHOR]

Islanding detection in distributed generation (DG) interfaced to the microgrid is a key criterion for safety and power quality of the power system. This study proposes a transient monitoring function (TMF)-based islanding detection technique, which distinguishes between various islanding and non-islanding conditions in an inverter-based DG. Initially, the voltage samples of each phase retrieved at the target DG location are processed through Fourier-Taylor transformation (FTT). The TMF is the difference between the estimated voltage samples regenerated from the FTT and the actual sample values. Finally, the TMF index for islanding detection is computed by combining each phase TMF. Based on simulations carried out in PSCAD/EMTDC environment, the performance of the proposed method is examined in various critical conditions. Therefore, the proposed method provides generalised solution irrespective of active and reactive power mismatch and thus enhancing the non-detection zone. The proposed TMF-based anti-islanding relay is highly efficient and satisfies the speed criteria of the relaying function in performing the task. [ABSTRACT FROM AUTHOR]

Silver complex of 4-Amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide (sulfadimethoxine) have been synthesized and characterized by IR, NMR, PL and UV spectroscopy. Silver complex of sulfadimethoxine crystallizes in monoclinic space group P21/c with lattice parameters: a = 5.9684(4)Å, b = 11.1694(4)Å, c = 22.4716(4)Å, β = 93.48(1)8. The bond lengths and bond angles of crystalline data (X-ray data) are compared with theoretical data in gaseous phase (B3LYP data). Hirshfeld surfaces and consequently the fingerprint analysis have been performed to study nature of interactions and their quantitative contributions towards crystal packing. The stability of a molecule arising from hyper conjugative interactions and charge delocalization has been analyzed using natural bond (NBO) analysis. The calculated HOMO and LUMO energie shows that charge transfer occurs within a molecule. The atomic charge values from the Mulliken population analysis (MPA) and natural population analysis (NPA) have been measured using the B3LYP method. Furthermore, antimicrobial activity of Silver complex of sulfadimethoxine has been studied by dilution method. NLO properties like the dipole moment, polarizability, first static hyperpolarizability have been calculated to get a better cognizance of the properties of the proposed molecule. [ABSTRACT FROM AUTHOR]