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Sevim Hamamci Veysel T. Yilmaz Sedat Gumus Orhan Büyükgüngör 《Structural chemistry》2008,19(1):123-129
A silver(I) complex of saccharinate (sac) with pyrazine (pyz), [Ag(sac)(pyz)] n , has been synthesized and characterized by elemental analysis, IR, thermal analysis, and single-crystal X-ray diffractometry. The complex crystallizes orthorhombic space group Pnma with unit cell parameters of a = 13.0073(9) Å, b = 6.4907(6) Å, c = 13.4007(9) Å, V = 1131.37(15) Å3, and Z = 4. [Ag(sac)(pyz)] n is a one-dimensional coordination polymer, in which the sac ligand acts as a monodentate ligand through the N atom and the trigonal silver centers are linked by the bridging pyz ligands. The individual chains are connected into two-dimensional supramolemular network by aromatic π(sac)···π(pyz) stacking interactions. The FTIR spectrum of [Ag(sac)(pyz)] n has been recorded in the region and 4,000–400 cm?1. The optimized geometry, frequency, and intensity of the vibrational bands of [Ag(sac)(pyz)] n were obtained by density functional theory (DFT) at the B3LYP level. The vibrational frequencies were calculated and the scaled values have been compared with the experimental FTIR data. The observed and calculated frequencies are found to be in good agreement. 相似文献
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Photoelectric absorption is an interaction in which an incoming gamma ray virtually transfers all of its energy to an atomic electron, usually the most tightly bound K-shell electron of an atom. This paper uses the Win XCOM computer code as a reference base. We found analytical photoelectric attenuation coefficients for researchers using the Monte Carlo simulation program for Z∈ [1; 100] and E∈[10 keV; 3 MeV]. We define a photoelectric effect operator and coefficient operators and a series for photoelectric absorption. We have calculated two polynomial coefficient operators for use with XCOM for photoelectric absorption. We determined 14 energies and atomic number limits for elements, and we find that they are accurate limits of photoelectric absorption for fitting with XCOM. 相似文献
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This paper presents the adsorption and thermal decomposition mechanism of formic acid on an H-birnessite sample. Changes in the surface and structure were characterized using infrared spectroscopy, N2 gas adsorption–desorption, and thermal analysis techniques. The acid sites of H-birnessite were investigated by infrared and thermal analysis using pyridine as a molecular probe. Decomposition of formic acid started on H-birnessite at 120°C and was complete at 400°C. Infrared spectra revealed that the molecularly adsorbed formic acid species were transformed to a formate species, and the formate species were transformed to CO. The most stable adsorption structure for formic acid was found as a molecular monodentate configuration. 相似文献
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Megha Sen Chowdhury Dr. Selcuk Gumus Dr. Sanchari Dasgupta Dr. Ishani Majumder Dr. Abir Bhattacharya Dr. Debasis Das Dr. Jayanta Mukhopadhyay Dr. Debosreeta Bose Dr. Saumya Dasgupta Dr. Yuksel Akinay Dr. Madhumita Mukhopadhyay 《ChemistryOpen》2022,11(6):e202200033
We report, for the first time, a detailed crystallographic study of the supramolecular arrangement for a set of zinc(II) Schiff base complexes containing the ligand 2,6-bis((E)-((2-(dimethylamino)ethyl)imino)methyl)-4-R-phenol], where R=methyl/tert-butyl/chloro. The supramolecular study acts as a pre-screening tool for selecting the compartmental ligand R of the Schiff base for effective binding with a targeted protein, bovine serum albumin (BSA). The most stable hexagonal arrangement of the complex [Zn − Me] (R=Me) stabilises the ligand with the highest FMO energy gap (ΔE=4.22 eV) and lowest number of conformations during binding with BSA. In contrast, formation of unstable 3D columnar vertebra for [Zn − Cl] (R=Cl) tend to activate the system with lowest FMO gap (3.75 eV) with highest spontaneity factor in molecular docking. Molecular docking analyses reported in terms of 2D LigPlot+ identified site A, a cleft of domains IB, IIIA and IIIB, as the most probable protein binding site of BSA. Arg144, Glu424, Ser428, Ile455 and Lys114 form the most probable interactions irrespective of the type of compartmental ligands R of the Schiff base whereas Arg185, Glu519, His145, Ile522 act as the differentiating residues with ΔG=−7.3 kcal mol−1. 相似文献
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This paper is a continuation of our recent work on the localization of the eigenvalues of matrices. We give new bounds for the real and imaginary parts of the eigenvalues of matrices. Applications to the localization of the zeros of polynomials are also given. 相似文献
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Arzu Gumus Murat Bozdag Atilla Akdemir Andrea Angeli Silvia Selleri Fabrizio Carta Claudiu T. Supuran 《Molecules (Basel, Switzerland)》2022,27(14)
A novel series of thiosemicarbazide-substituted coumarins was synthesized and the inhibitory effects against four physiologically relevant carbonic anhydrase isoforms I, II, IX and XII showed selective activities on the tumor-associated IX and XII isozymes. Molecular modeling studies on selected compounds 14a and 22a were performed. The binding modes of such compounds were determined assuming their enzymatically active structures (i.e., cinnamic acid) in the thermodynamically favored, and not previously explored, E geometry. Molecular modelling suggests multiple interactions within the enzymatic cavity and may explain the high potency and selectivity reported for the hCAs IX and XII. 相似文献
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By the use of translation formula for Slater type orbitals (STOs), three-center nuclear attraction integralsare represented in terms of two-center overlap and nuclear attraction integrals. The computing results for the formulapresented here has been tested under wide changes in molecular parameters and good convergence has been obtainedwith the prior literature. 相似文献