Experimental and theoretical investigation of the molecular and electronic structure of N′‐benzylidene‐N‐[4‐(3‐methyl‐3‐phenyl‐cyclobutyl)‐thiazol‐2‐yl]‐chloro‐acetic acid hydrazide

The title compound, N′‐benzylidene‐N‐[4‐(3‐methyl‐3‐phenyl‐cyclobutyl)‐thiazol‐2‐yl]‐chloro‐acetic acid hydrazide, has been synthesized and characterized by elemental analysis, IR, ¹H and ¹³C NMR, and X‐ray single crystal diffraction. The compound crystallizes in the orthorhombic space group P 21 21 21 with a = 5.8671 (3) Å, b = 17.7182 (9) Å, and c = 20.6373 (8) Å. Moreover, the molecular geometry from X‐ray experiment, the molecular geometry, vibrational frequencies, and gauge‐including atomic orbital ¹H and ¹³C chemical shift values of the title compound in the ground state have been calculated by using the Hartree–Fock and density functional methods (B3LYP) with 6‐31G(d) and 6‐31G(d,p) basis sets. The results of the optimized molecular structure are exhibited and compared with the experimental X‐ray diffraction. Besides, molecular electrostatic potential, Frontier molecular orbitals, and thermodynamic properties of the title compound were determined at B3LYP/6‐31G(d) levels of theory. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012     

Characteristics of plasmonic resonance in a sandwiched metamaterial nano film

We will investigate the surface plasmon (SP) resonances of a dielectric-sandwiched metamaterial thin film. The parameters of the metamaterial are chose so that it has both negative $\epsilon$ and μ in visible frequency range. We use transfer matrix method to calculate the attenuated total reflection (ATR) spectra of the layered system to investigate the variation of SP resonances and the associated resonance strength. The results show that, for both p- and s-polarized incident lights, the plasmonic resonances can be manipulated by changing the thickness of the metamaterial. Otherwise, the plasmonic resonance strength for each SP mode can be tuned to become a maximum with proper slab thickness and light frequency for both polarized lights.     

The effects of electropolishing on the nanochannel ordering of the porous anodic alumina prepared in oxalic acid

A series of porous anodic alumina has been prepared by anodizing aluminum surface in 0.3 M oxalic acid at different voltages. Prior to anodizing, the surface was pretreated in two different electropolishing electrolytes. One was Brytal solution (15% Na₂CO₃ and 5% Na₃PO₄) at 80 °C in which the electropolishing was performed at 2 V. This resulted in about 100–150 nm apart random features of 4–5 nm height. The other was the commonly employed perchloric acid–alcohol solution (1:4 ratio by volume), in which the electropolishing was performed at 20 V. The resulting surface comprised nanostripes of 1–2 nm amplitude with a wavelength of about 50 nm. The former pretreatment proved better for self-ordering of the pores at the anodizing voltage of 50–60 V, while the latter pretreatment was found better at the anodizing voltage of 40 V. The improved pore ordering at a given voltage was attributed to the higher pore density as associated with greater repulsive interactions among the pores.     

Different Dimensionalities,Morphological Advancements and Engineering of g-C3N4-Based Nanomaterials for Energy Conversion and Storage

Graphitic carbon nitride (g-C₃N₄) has gained tremendous interest in the sector of power transformation and retention, because of its distinctive stacked composition, adjustable electronic structure, metal-free feature, superior thermodynamic durability, and simple availability. Furthermore, the restricted illumination and extensive recombination of photoexcitation electrons have inhibited the photocatalytic performance of pure g-C₃N₄. The dimensions of g-C₃N₄ may impact the field of electronics confinement; as a consequence, g-C₃N₄ with varying dimensions shows unique features, making it appropriate for a number of fascinating uses. Even if there are several evaluations emphasizing on the fabrication methods and deployments of g-C₃N₄, there is certainly an insufficiency of a full overview, that exhaustively depicts the synthesis and composition of diverse aspects of g-C₃N₄. Consequently, from the standpoint of numerical simulations and experimentation, several legitimate methodologies were employed to deliberately develop the photocatalyst and improve the optimal result, including elements loading, defects designing, morphological adjustment, and semiconductors interfacing. Herein, this evaluation initially discusses different dimensions, the physicochemical features, modifications and interfaces design development of g-C₃N₄. Emphasis is given to the practical design and development of g-C₃N₄ for the various power transformation and inventory applications, such as photocatalytic H₂ evolution, photoreduction of CO₂ source, electrocatalytic H₂ evolution, O₂ evolution, O₂ reduction, alkali-metal battery cells, lithium-ion batteries, lithium–sulfur batteries, and metal-air batteries. Ultimately, the current challenges and potential of g-C₃N₄ for fuel transformation and retention activities are explored.