A series of binary tellurite based glasses (Bi(2)O(3))(x) (TeO(2))(100-) (x) was prepared by melt quenching method. The density, molar volume and refractive index increase when bismuth ions Bi(3+) increase, this is due to the increased polarization of the ions Bi(3+) and the enhanced formation of non-bridging oxygen (NBO). The Fourier transform infrared spectroscopy (FTIR) results show the bond...

Formation of C–H H–B dihydrogen bonded complexes of acetylene, fluoroacetylene, chloroacetylene, and cyanoacetylene with borane-trimethylamine were investigated with MP2 and B3LYP methods using 6-311++G(d,p) and aug-cc-pVDZ basis sets. The stabilization energies ranged from 6–20 kJ mol . NBO analysis predicts transfer of charge from r B–H bonding orbital to r* C–H anti-bonding orbital. It was a...

Hydration study of both Cu and Cu cations in variable water environment was performed using the DFT method. After optimization using B3PW91 functional, stabilization energies with and without ligand repulsion were calculated using B3LYP functional. It was found that optimal Cu coordination involves two directly bonded solvent molecules while Cu cation prefers 4 (or 5) coordinated waters in the ...

Introduction Ischemic stroke is caused by occlusion of cerebral artery due to a thrombus or emboli. A common therapeutic approach for ischemic stroke is the administration of tissue plasminogen activator (tPA), which interestingly is the only FDA-approved acute stroke therapy. Hyperoxia, acting via multiple direct and indirect mechanisms, may be a powerful neuroprotective strategy to salvage ac...

Abstract This work is an effort for determination of excited and ground state values dipole moments also quantum chemical computation two biologically active heterocyclic class compounds namely 3-[2-Oxo-2-(2-oxo-2H-chromen-3-yl)-ethylidene]-1,3-dihydro-indol-2-one (3OCE) 3-[2-Oxo-2-(3-oxo-3H-benzo[f]chromen-2-yl)-ethylidene]-1,3-dihydro-indol-2-one (3OBC). Redshift displayed by both the with so...

Synthesis by the hydrothermal method has various advantages, including low reaction temperature, three-dimensional substrate availability, and automatic polarization alignment during the process. In this review, powder synthesis, the fabrication of piezoelectric thin films, and their applications are introduced. A polycrystalline lead zirconate titanate (PZT) thin film was applied to a micro ul...

Ab initio and DFT molecular orbital calculations predict that acetyl radical reacts with acetylene through interactions primarily involving the SOMO of the radical and the in-plane π-bond of acetylene. An energy barrier (∆E1) of 39.6 kJ mol‒1 is predicted for the preferred anti arrangement of reactants at the CCSD(T)/cc-pVDZ//BHandHLYP/cc-pVDZ level of theory. NBO analysis reveals additional in...

Beryllium difluoride BeF2 reacts with liquid ammonia forming discrete diammine difluoro beryllium(II) [BeF2(NH3)2] molecules. The colorless compound crystallizes in the monoclinic space group P21/c with a = 4.8815(2), b = 6.8528(3), c = 10.3690(5) Å, β = 92.01(1)◦ , V = 346.65(3) Å3 at 123 K with Z = 4. [BeF2(NH3)2] is the first structurally characterized example of a berylliumammonia complex. ...

Methods For 11 years a Turkish boy (HLA B 27 negative) suffers from chronic athralgia predominantly of the left hip. No history of trauma, no signs of fever, no abdominal pain and no other physical complaints. Repeated MRI of symptomatic region was classified as multifocal non bacterial osteitis (NBO) of greater trochanter, Os pubis, Os ileum and Ilsosacral joints. Despite the long-term use of ...

Lithium calcium niobium oxide (2/1.5/3/10), Li(2)Ca(1.5)Nb(3)O(10), has been synthesized by conventional solid-state reaction. Its structure consists of triple-layer perovskite slabs of corner-sharing NbO(6) octa-hedra inter-leaved with lithium ions; Ca cations partially occupy the perovskite A sites at 75% occupancy probability. All eight atoms in the asymmetric unit are on special positions: ...