The combination of organic and inorganic chemical building blocks to form metal-organic frameworks (MOFs) offers opportunities for producing functional materials suitable for energy generation, storage and conversion. However, such applications rely on robust electron transport and the design of conductive hybrid materials is still in its infancy. Here we apply density functional theory to asse...

A series of colorimetric anion probes 1-6 containing OH and NO₂ groups were synthesized, and their recognition properties toward various anions were investigated by visual observation, ultraviolet-visible spectroscopy, fluorescence, ¹H nuclear magnetic resonance titration spectra and theoretical investigation. Nanomaterials of three compounds 2-4 were prepared successfully. Four compounds 3-6 t...

The quasiparticle band gaps of semiconducting carbon nanotubes (CNTs) supported on a weakly-interacting hexagonal boron nitride (h-BN) substrate are computed using density functional theory and the GW Approximation. We find that the direct band gaps of the (7,0), (8,0) and (10,0) carbon nanotubes are renormalized to smaller values in the presence of the dielectric h-BN substrate. The decrease i...

The methylammonium lead halides have become champion photoactive semiconductors for solar cell applications; however, issues still remain with respect to chemical instability and potential toxicity. Recently, the Cs2AgBiX6 (X = Cl, Br) double perovskite family has been synthesized and investigated as stable nontoxic replacements. We probe the chemical bonding, physical properties, and cation an...

Frontier molecular orbital (FMO) theory coupled with density functional calculations has been applied to investigate the chemical 2 2 22 reactivity of three key bioinorganic Cu –O complexes, the mononuclear end-on hydroperoxo-Cu(II), the side-on bridged m–h :h –O n 2 2 Cu(II) dimer and the bis-m-oxo Cu(III) dimer. Two acceptor orbitals (s* and p*) of each complex and two types of donating subst...

In this work, experimental and theoretical study on the molecular structure and the vibrational spectra of Maleic anhydride is presented. The vibrational frequencies of the title compound were obtained theoretically by HF and DFT calculations employing the standard 6-311++G(d,p) basis sets for optimized geometry and were compared with Fourier transform infrared spectrum (FTIR) in the range of 1...

Organic or ‘plastic’ solar cells are attractive for solar photoelectric energy conversion applications where low cost (such as large area), lightweight, and flexible shape are desired. The photoelectric power conversion efficiencies of currently reported organic/polymeric photovoltaic materials are still relatively low (typically less than 10% under AM 1.5 and one Sun intensity), and the three ...

A series of substituted 2-(2-hydroxyphenylimino) phenolic (salen) derivatives (1-4) have been synthesized and their structures of obtained compound were characterized by analytical, FT-IR, UV-Vis and C{H}-NMR experimentally. The geometry structure optimization, frequencies (IR), NMR, electronic character, frontier molecular orbital (HOMO-LUMO) and first static hyperpolarizability (βtot) studies...

First-principles calculations were performed to study the hydrogen bond in the camphorsulfonic (CSA) acid-doped polyaniline system. The density functional theory (DFT) method was used to calculate the ground-state geometric structure optimization. Meanwhile, the electronic excitation energies and corresponding oscillation strengths of the low-lying electronically excited states were investigate...

The synthesis and characterization of [Cu2(L)(3,5 prz)] (L1=1,3-Bis(2-hydroxy-3,5-chlorosalicylideneamino)propan-2-ol) 1 and of [Cu2(L)(3,5 prz)] (L2=1,3-Bis(2-hydroxy-bromosalicylideneamino)propan-2-ol) 2 are reported. The compounds were studied by elemental analysis, infrared and electronic spectra. The structure of the Cu2(L)(3,5 prz)] complex was determined by x-ray diffraction. The magneto...