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A greener and efficient method for the synthesis of ynones and 1,3-diynes using copper oxide nanoparticles (CuONPs) doped reduced graphene oxide (CuO@rGO) catalyst under palladium, ligand and solvent free conditions have been developed. The catalyst was subsequently utilized for the synthesis of biologically active 1,5-benzodiazepines in one pot via sequential addition of acyl chlorides, terminal alkynes and o-phenylenediamines. The methodology initially involves in situ formation of ynones which react with o-phenylenediamines in presence of ethanol to afford a wide variety of benzodiazepines. Mild reaction conditions, good to an excellent yield of the products, cheap and recyclable catalyst make this methodology environmentally benign and sustainable. 相似文献
95.
The electronic (energy gap and work function) as well as electrical properties (dipole moment, polarizability, and first hyperpolarizabilities) of the first-row transition metals decorated C24N24 cavernous nitride fullerene were explored using DFT calculations. The transition metals are decorated at N4 cavity of C24N24 fullerene. According to our spin polarized computations, the most stable spin state monotonically increases to sextet for Mn@C24N24 and thereafter dropped off gradually to singlet state for Zn@C24N24 system. The findings demonstrate that transition metals can remarkably decrease the HOMO-LUMO energy gap and work function values up to 63% and 21% of bare C24N24, respectively. As can be seen, when the Sc and Ti metals are located above the N4 cavity of fullerene, systems of enhanced static hyperpolarizabilities (β0) are delivered. These findings might provide an effective strategy to design high performance eletcro-optical materials based on carbon- nitride fullerene. 相似文献
96.
《Mendeleev Communications》2022,32(1):52-53
Reactions of (Me3Si)3SnK with Cp2MCl2 (M = Zr, Hf) give the respective stannylated metallocene chlorides. These complexes display a tendency to eliminate bis(trimethylsilyl)-stannylene under Cp2M(Cl)SiMe3 formation. 相似文献
97.
《Journal of Pure and Applied Algebra》2022,226(11):107116
It was proved in [4] that every group ring of a torsion abelian group over a commutative local ring is a semi-clean ring. It was asked in [4] whether every group ring of a torsion abelian group over a commutative clean ring is a semi-clean ring and whether every group ring of a torsion abelian group over a commutative semi-clean ring is a semi-clean ring. In this paper, we give a positive answer to question 1 and a negative answer to question 2. 相似文献
98.
常用的氧化物负载金属催化剂通常在水相中制备,且在使用前常常需要经过煅烧. 因此,氧化物载体表面的水合和脱水过程对于负载型金属催化剂的真实建模至关重要. 通过第一性原理分子动力学模拟,本文考察了温和温度下无水单斜氧化锆(111)表面在显式溶剂水中的演化. 在模拟过程中,所有的双重配位桥位氧位点很快被溶剂水质子化,形成酸性羟基(HOL),并在锆原子上留下碱性羟基(HO*). 这些碱性羟基(HO*)可以与表面未解离的吸附水分子(H2O*$)进行活跃的质子交换,进而在表面自由扩散. 在273 K到373 K的温度范围下,第一性原理分子动力学水相模拟可以得到一种较为确定的、有代表性的平衡水合单斜氧化锆(111)表面,其表面锆原子上覆盖度(θ)为0.75. 随后,为了模拟低于800 K的温和煅烧温度下的表面脱水过程,本文使用密度泛函理论计算了表面水分子的逐步脱附自由能. 通过获得表面的脱水相图,总结了不同煅烧温度下有代表性的、部分水合的单斜氧化锆(111)表面(0.25≤θ<0.75). 这些水合单斜氧化锆(111)表面具有重要的理论意义,可以方便快捷地被应用于氧化锆催化剂及氧化锆负载金属催化剂的真实建模与模拟. 相似文献
99.
Chinese Annals of Mathematics, Series B - In the present article, the authors find and establish stability of multiplier ideal sheaves, which is more general than strong openness. 相似文献
100.
Yannis Kallinderis Eleni M. Lymperopoulou Georgios Spyridonos Panagiotis Antonellis 《国际流体数值方法杂志》2019,91(2):63-96
Curved geometries and the corresponding near-surface fields typically require a large number of linear computational elements. High-order numerical solvers have been primarily used with low-order meshes. There is a need for curved, high-order computational elements. Typical near-surface meshes consist of hexahedral and/or prismatic elements. The present work studies the employment of quadratic meshes that are relatively coarse for field simulations. Directionally quadratic high-order elements are proposed for the near-surface field regions. The quadratic meshes are compared with the conventional low-order ones in terms of accuracy and efficiency. The cases considered include closed surface volume calculations, as well as computation of gradients of several analytic fields. A special method of adaptive local quadratic meshes is proposed and evaluated. Truncation error analysis for quadratic grids yields comparison with the conventional linear hexahedral/prismatic meshes, which are subject to typical distortions such as stretching, skewness, and torsion. 相似文献