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A solvo-thermal method is employed to synthesize SnO 2 nanorods and the Fourier transformed infrared spectroscopic analysis confirms the formation of Sn O bond. The X-ray diffraction analysis suggests that SnO 2 nanorods exist in tetragonal rutile crystal structure phase. Transmission electron microscopy images show the formation of nanorods with an average diameter ∼10–15 nm and length 35–50 nm. The deconvoluted photoluminescence spectrum suggests the existence of three distinct origins of photoluminescence, which peaks at photon energies of ∼423 nm (2.93 eV), ∼470 nm (2.64 eV) and 480 nm (2.58 eV). The measured photoluminescence kinetics is best described by a tri-exponential decay model suggesting that the photoluminescence occurs from three distinct channels with time constants 1.31 ns, 4.89 ns and 13.24 ns. These studies suggest that SnO 2 nanorods synthesized by solvo-thermal method at mild conditions can be used for luminescent device applications. The long lived emission of SnO 2 nanorods in the visible region make them suitable candidate as an active materials for many opto-electronic devices such as light emitting diodes and solar cells. [ABSTRACT FROM AUTHOR]

The presented work studies the geometric and electronic structures of the crystalline network of a novel amide based carboxylic acid derivative, N–[(4–chlorophenyl)]–4–oxo–4–[oxy] butane amide, C 10 H 10 NO 3 Cl ( 1 ), constructed via hydrogen bonds (HBs) and stacking non–covalent interactions. Compound 1 was synthesized and characterized by FTIR, 1 H, and 13 C NMR, and UV–Vis spectra, X–ray structural, DTA–TG, and EI–MS, analyses. DFT calculations about molecular and related network of 1 were performed at hybrid B3LYP/6–311+G ( d , p ) level of theory to support the experimental data. The neutral monomeric structures join together via inter−molecular conventional O/N H⋯O and non−conventional C H⋯O HBs and O H···π and C O···π stacking interactions to create 2−D architecture of the network. The results of dispersion corrected density functional theory (DFT−D) calculations within the binding energy of the constructive non−covalent interactions demonstrate that HBs, especially conventional O H⋯O and N H⋯O, govern the network formation. The calculated electronic spectrum show six major bands in the range of 180–270 nm which confirm the experimental one within an intense band around 250 nm. These charge transfer bands result from shift of lone pair electron density of phenyl to chlorine or hydroxyl or phenyl functional groups that possess π → π* and π → n characters. [ABSTRACT FROM AUTHOR]

A calcium complex of N-phthaloylglycine (CaNPG) has been synthesized, and its crystal structure has been characterized by X-ray diffraction method. The FT-IR and fluorescence spectra for CaNPG have been recorded. N-phthaloylglycine ligand coordinates to Ca ion through the carboxylate O atoms as a bidentate ligand, and Ca ion does not play an important role in florescence spectrum. In order to support experimental findings and also investigate molecular surfaces, natural bond orbital (NBO) and nonlinear optical (NLO) optical properties of CaNPG complex, density functional theory calculations have been performed by hybrid B3LYP level. The very small energy gap between α-spin frontier molecular orbitals (FMOs) is demonstrated that CaNPG is a very reactive, chemically soft and optically active complex. The high stabilization energies of hyperconjugative interactions are also demonstrate that the charge mobility in CaNPG is very high. As consistent with above findings, first static hyperpolarizability of CaNPG has been found to be 10 times higher than pNA which is a NLO material. [ABSTRACT FROM AUTHOR]