Al2O3 fillers have potential as added components in denture bases to provide increased flexural strength and thermal diffusivity. Increasing the flexural strength and heat transfer characteristics of the acrylic resin base material could lead to more patient satisfaction.

No abstract

Molecular structure and fundamental vibrational frequencies of benzimidazole (BZI) are reported using ab initio-Hartree-Fock (HF) and density functional theory (DFT) methods at different levels of calculation. Observed polarized IR and Raman fundamentals of polycrystalline, single crystal, KBr-BZI disks, and gaslike samples are analyzed and assigned by comparison to the computed values. The assignment of fundamentals shows a one-to-one correspondence between the observed and calculated fundamentals using the BLYP/6-31G* level of calculation without applying any scaling factor except for XH stretching (X represents C or N), where a 0.995 scaling factor has been used. Hydrogen bonding and its effects on some normal vibrational modes are discussed. The results show that the nonscaled BLYP/6-31G* level of calculation may be used as a reference for assessing the intermolecular hydrogen bonding effect.

No abstract

No abstract

The synthesis and structural, spectral, and magnetic characterizations of two new complexes of formula [Pt(IM(2)Py)Cl(2)] (A) and [Pd(IM(2)Py)Cl(2)] (B) are reported. IM(2)Py stands for the imino-nitroxide radical ligand 2-(ortho-pyridyl)-4,4,5,5-tetramethylimidazoline-1-oxyl. Their crystal structures were solved at room temperature and at 120 K revealing structural phase transitions from pseudo-orthorhombic to monoclinic systems for the two compounds which remain isostructural in the whole temperature range explored. Structural parameters for A: T = 293 K [120 K], monoclinic (P2(1)/n) [P2(1)/c], a = 7.906(2) [7.989(3)] A, b = 17.872(9) [10.168(4)] A, c = 10.357(3) [17.623(6)] A, beta = 90.732(13) degrees [95.940(2)] degrees, Z = 4 [4]. Structural parameters for B: T = 293 K [120 K], monoclinic (P2(1)/n) [P2(1)/c], a = 7.900(3) [7.9730(2)] A, b = 17.907(9) [10.1806(3)] A, c = 10.299(3) [17.7171(4)] A, beta = 90.524(14) degrees [95.747(2)] degrees, Z = 4 [4]. In both complexes, the metal coordination is essentially planar. The average Pt-N, Pt-Cl and Pd-N, Pd-Cl bond lengths are 1.996(6) [1.88], 2.295(2) [2.248(8)] A and 2.015(7) [2.029(8)], 2.287(3) [2.294(3)] A, respectively. The solid state structure is characterized by a pairlike molecular packing stacked in columns parallel to the a axis; this dimer character is reinforced at low temperature. Despite their structural similarity, the investigation of the magnetic properties revealed that dominant ferromagnetic interactions govern the behavior of the Pt derivative A, whereas antiferromagnetic interactions take place for the Pd compound B. A rationalization for this rather intriguing difference is proposed in light of the spin population deduced from density functional theory calculations. The electronic absorption spectra of A and B present structured absorption bands in the visible which are attributed to MLCT transitions. Both compounds are nonluminescent at room temperature. However, a weak emission is detected for A in butyronitrile glasses at 77 K, indicating that the MLCT excited state is strongly quenched at low temperature.

The present investigation of phenol and chlorophenols is conducted on the surface of glassy carbon by cyclic and square wave stripping voltammetry, and by Fourier-transform infrared spectroscopy. The surface fouling is accompanied by the appearance of reversible peaks at lower potential range (+ 0.1 to + 0.4 V), that grew up with CV-cycling and attributed to the electro-redox reactions of formed polymer film via electropolymerization. The electroanalytical monitoring of formed polymer oxidation peaks improved both sensitivity and detection limit by 35 and 10 times, respectively. The FT-IR supported semiempirical prediction attributes the electropolymerization to the formation of ortho-para and/or ortho-meta CÀC coupled-system. Phenol, chlorophenol derivatives, pentachlorophenol sodium salt (pCP-Na salt), hydroquinone, disodium hydrogen phosphate (Na 2 HPO 4 ) and 0.05 microns gamma

No abstract