Structure and quantum chemical study of crystalline platinum(II) acetate

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The behavior of thermoresponsive star-shaped poly-2-isopropyl-2-oxazoline in saline media

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Hierarchical structure of SERS substrates possessing the silver ring morphology

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Tuning the morphology and magnetic properties of single-domain SrFe8Al4O19 particles prepared by a citrate auto-combustion method

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DEM-FEM coupled numerical investigation of granular materials to increase crashworthiness of double-hull vessels

In this contribution, a novel design strategy is investigated for improving the crashworthiness of double-hull vessels, which involves usage of granular materials. For numerical simulation, a framework based on coupling of the Discrete Element and the Finite Element Method is used to study load bearing capacity of granular materials during uniaxial compression. In addition, the effect of Young's modulus of particles is also investigated with respect to the load transferability. (© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Features of Phosphabutadienes Structure: Nmr Spectroscopy and X-Ray Investigation

Abstract

Conjugation effects in various phosphabutadienes are considered.     

DFT study of the physicochemical characteristics and spectral behavior of new 8‐substituted 1,3,7‐trimethylxanthines

Nine biologically active theophylline derivatives were investigated using quantum chemical methods (density functional theory level). All calculations were performed at B3LYP/6‐31G** level of theory. The electrostatic potential charges, highest occupied molecular orbital (HOMO)/lowest unoccupied molecular orbital (LUMO) gap, dipole moment, vibration frequencies, and electronic spectra were calculated. Log P was determined by Ghose‐Crippen method. All of the compounds under study are polar and negatively charged, which is necessary for their interaction with the receptors/enzymes. Majority of the compounds are lipophilic and they can easily diffuse through the cell membrane. The observed differences between the calculated and the experimental vibration frequencies in the Fourier Transform Infrared Spectroscopy (FTIR) spectra are established to be mainly in NH and OH bands, due to hydrogen bonds formation. The discrepancies between theoretical and experimental electronic spectra may be due to vibration effects and H‐bonding with the solvent molecules. The obtained results show that this type of spectrum is formed mainly by the xanthine fragment of the molecule, especially in the fingerprint region. All calculated properties could be useful for future qualitative‐structure activity relationship (QSAR) analysis. © 2012 Wiley Periodicals, Inc.