DNA interaction,cytotoxicity and molecular structure of cobalt complex of 4‐amino‐N‐(6‐chloropyridazin‐3‐yl)benzene sulfonamide in the presence of secondary ligand pyridine

Novel cobalt complex of 4‐amino‐N‐(6‐chloropyridazin‐3‐yl)benzene sulfonamide (sulfachloropyridazine) has been synthesized and characterized by elemental analysis, FT‐IR spectroscopy and magnetic susceptibility (VSM). Cobalt complex of Sulfachloropyridazine (Co‐SCP) crystallized in monoclinic space group P2₁/n with Z = 4. The structure is solved by direct method and refined to R = 0.099 for 4720 reflections with I ?4σ(I). The results of FT‐IR spectra suggest the binding of cobalt atom to the sulfonamide ligand which is in agreement with the crystal structure determination. In crystal structure, molecule is linked via, C‐H … π, C‐Cl … π and π … π intermolecular interactions. The computational studies like the optimization energy and root means square deviation compare with single crystal structure, frontier molecular orbital (Homo‐Lumo energy) and binding energy of the Co‐SCP has been carried out using DFT/B3LYP level of theory in gaseous phase. Hirshfeld surfaces and the 2D‐fingerprint analysis are performed to study the nature of interactions and their measurable contributions towards crystal packing. The interaction of the complex with DNA is investigated using viscosity measurement and absorption titration studies. The result shows the complex bind to DNA with intercalative mode with high DNA‐binding constant (K_b). Also, in vivo and in vitro cytotoxic studies are performed using S. pombe cells and brine shrimp lethality bioassay. DNA‐cleavage study shows better cleaving ability of the complex.     

Synthesis,molecular modeling,TD-DFT,antimicrobial, and in vitro therapeutic activity of new spherical nano-sized sulfonamide imine ligands and their zinc (II) and copper (II) complexes

A series of nanometer-sized spherical sulfonamide imine ligands HL ¹ -HL ⁵ and their copper and zinc complexes were synthesized and fully characterized based on elemental analyses, spectroscopic (UV/vis, FT-IR, NMR, EPR, SEM) studies, molar conductance and thermal analyses. Furthermore, computational studies of HL ¹ -HL ⁵ were carried out by the DFT/B3LYP method. TD-DFT, HOMO and LUMO energy values, chemical hardness, electronegativity, electrophilic index, softness, and other parameters were calculated. Screening against several pathogenic microorganisms indicated that HL ¹ exhibited high activity against the tested Gram-negative bacteria relative to other analogues and the inhibition activity is greater than the standard Gentamicin. Analogously, HL ² exhibited high potent activity against the tested Gram-positive bacteria. Copper complexes exhibited a higher potent activity than zinc analogues. Noteworthy, inhibition activity of [Cu ( L ³ )(OAc)] complex is higher than that of the standard Ampicillin. [Cu ( L ² )(OAc)] complex displayed a similar activity of the standard bactericides and fungicides in use. The complexes showed appreciated values of MIC against bacterial strains: B. subtilis (MIC = 0.4 μg / mL), E. coli and S. pneumonia (MIC = 1.95 μg / mL) and P. aeruginosa (MIC = 7.81 μg / mL). in vitro cytotoxic activities study proved that [Cu ( L ³ )(OAc)] complex exhibited appreciable activity versus (HEPG-2); IC₅₀ = 4.8 μg/ml, while [Cu( L ² )(OAc)] complex showed a high activity against (MCF-7); IC₅₀ = 6.2 μg/ml. These results could be considered as new findings of promising antitumor candidates for experimental chemotherapy.     

椭圆偏振法测定在线Low-E玻璃的可见-近红外光学常数与膜厚

从在线Low-E玻璃光学机理出发,用椭圆偏振光谱仪对在线Low-E玻璃功能层和过渡层的可见-近红外波段的光学常数进行研究.测量了样品在三个不同入射角的椭偏参数,分别用Lorentz双振子模型和Cauchy模型来描述Low-E玻璃功能层和过渡层的光学色散特性.通过拟合椭偏参数获得在线Low-E玻璃的光学常数及每层膜厚度,并用扫描电镜对样品的膜厚进行表征.结果表明,Lorentz双振子模型和Cauchy模型能很好地解释在线Low-E玻璃的光学特性;同时,椭圆偏振法也为多层膜系统提供了一种测定光学常数和膜厚的可靠方法.     

Normal halogen dependence of 13C NMR chemical shifts of halogenomethanes revisited at the four‐component relativistic level

The ‘Normal Halogen Dependence’ of ¹³C NMR chemical shifts in the series of halogenomethanes is revisited at the four‐component relativistic level. Calculations of ¹³C NMR chemical shifts of 70 halogenomethanes have been carried out at the density functional theory (DFT) and MP2 levels with taking into account relativistic effects using the four‐component relativistic theory of Dirac‐Coulomb within the different computational methods (4RPA, 4OPW91) and hybrid computational schemes (MP2 + 4RPA, MP2 + 4OPW91). The most efficient computational protocols are derived for practical purposes. Relativistic shielding effect reaches as much as several hundreds of ppm for heavy halogenomethanes, and to account for this effect in comparison with experiment at the qualitative level, relativistic Dyall's basis sets of triple‐zeta quality or higher are to be used within the framework of the four‐component relativistic theory taking into account solvent effects. Relativistic geometrical optimization (as compared with the non‐relativistic level) is essential for the molecules containing at least two iodines at one carbon atom. Copyright © 2016 John Wiley & Sons, Ltd.     

LR-selHSQMBC: Simultaneous Detection and Quantification of Very Weak Long-Range Heteronuclear NMR Correlations

The optimum detection and accurate measurement of longer-range (⁴J and higher) heteronuclear NMR correlations is described. The magnitude and/or the sign of a wide range of large and small long-range couplings can be simultaneously determined for protonated and non-protonated ¹³C and ¹⁵N nuclei using the LR-selHSQMBC experiment.     

超声共振法测定圆柱体材料弹性常数的影响因素分析

为明确超声共振频谱分析法(RUS)测定圆柱体试样弹性常数的影响因素, 由此针对各向同性圆柱体开展实验, 观察圆柱体试样测量结果的分散性和稳定性, 且主要研究横纵比和有效模态数量对测量结果的影响, 并与拉伸试验的结果进行比较. 以测量结果标准差、变异系数和95%置信度下均值的区间估计3个指标来衡量结果的稳定性和分散性, 且从模态简并角度对实验结果进行分析. 最终结果表明, 当超声共振频谱分析法的有效模态数量在17左右、试样横纵比接近1时, 测量结果的稳定性和分散性较小.     

First-principles investigation on ideal strength of B2 NiAl and NiTi alloys

For B2 NiAl and NiTi intermetallic compounds, the ideal stress–strain image is lack from the perspective of elastic constants. We use first-principles calculation to investigate the ideal strength and elastic behavior under the tensile and shear loads. The relation between the ideal strength and elastic constants is found. The uniaxial tension of NiAl and NiTi along <001> crystal direction leads to the change from tetragonal path to orthogonal path, which is driven by the vanishing of the shear constant C(66). The shear failure under {110}{111} shear deformation occurring in process of tension may result in a small ideal tensile strength(~ 2 GPa) for NiTi. The unlikeness in the ideal strength of Ni Al and Ni Ti alloys is discussed based on the charge density difference.