3Beta-Isodihydrocadambine 4-oxide

2,2'-Sulfonyl-dipyrazine 4-oxide.[Pubmed:22798929]

Acta Crystallogr Sect E Struct Rep Online. 2012 Jul 1;68(Pt 7):o2285.

In the title compound, C(8)H(6)N(4)O(3)S, the dihedral angle between the pyrazine rings is 85.04 (1) degrees . In the crystal, mol-ecules are arranged along the a axis and are linked by C-Hcdots, three dots, centeredN hydrogen bonds and pyrazine-pyrazine pi-pi inter-actions [centroid-centroid distance = 3.800 (1) A, forming an infinite chain array. The chains are connected by C-Hcdots, three dots, centeredO(oxide) hydrogen bonds into layers lying parallel to the ab plane. Along the c axis, the layers are stacked and linked through C-Hcdots, three dots, centeredO(sulfon-yl) inter-actions, forming a three-dimensional network.

3-Methyl-quinoxaline-2-carb-oxy-lic acid 4-oxide monohydrate.[Pubmed:21588010]

Acta Crystallogr Sect E Struct Rep Online. 2010 Jun 26;66(Pt 7):o1801.

In the crystal structure of the title compound, C(10)H(8)N(2)O(3).H(2)O, mol-ecules are linked via inter-molecular O-Hcdots, three dots, centeredO and O-Hcdots, three dots, centeredN hydrogen bonds into a two-dimensional network.

La0.3Sr0.2Mn0.1Zn0.4 oxide-Sm0.2Ce0.8O1.9 (LSMZ-SDC) nanocomposite cathode for low temperature SOFCs.[Pubmed:22905565]

J Nanosci Nanotechnol. 2012 Jun;12(6):4994-7.

Nanocomposite based cathode materials compatible for low temperature solid oxide fuel cells (LTSOFCs) are being developed. In pursuit of compatible cathode, this research aims to synthesis and investigation nanocomposite La0.3Sr0.2Mn0.1Zn0.4 oxide-Sm0.2Ce0.8O1.9 (LSMZ-SDC) based system. The material was synthesized through wet chemical method and investigated for oxide-ceria composite based electrolyte LTSOFCs. Electrical property was studied by AC electrochemical impedance spectroscopy (EIS). The microstructure, thermal properties, and elemental analysis of the samples were characterized by TGA/DSC, XRD, SEM, respectively. The AC conductivity of cathode was obtained for 2.4 Scm(-1) at 550 degrees C in air. This cathode is compatible with ceria-based composite electrolytes and has improved the stability of the material in SOFC cathode environment.

Vibrational spectroscopy investigation using ab initio and DFT vibrational analysis of 7-chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazepine-4-oxide.[Pubmed:23732619]

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Sep;113:224-35.

The FT-IR and FT-Raman spectrum of 7-chloro-2-methylamino-5-phenyl-3H-1, 4-benzodiazepine-4-oxide (7CMP4BO) has been recorded in the region 4000-400 and 4000-100 cm(-1) respectively. The optimized geometry, Thermodynamic properties, NBO, Molecular Electrostatic Potentials, PES, frequency and intensity of the vibrational bands of 7CMP4BO were obtained by the ab initio HF and density functional theory (DFT), B3LYP/6-31G (d,p) basis set. The molecule orbital contributions were studied by using the total (TDOS), partial (PDOS), and overlap population (OPDOS) density of states. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated potential energy distribution (PED). The linear polarizability (alpha) and the first order hyperpolarizability (beta) values of the investigated molecule have been computed using DFT quantum mechanical calculations. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically calculated values.