we present detailed theoretical studies of the h-bonded complexes formed from interaction between 5-fluorouracil and various six-membered cyclic nitrosamine compounds. in this study, an investigation on intermolecular interactions in x-nu (x = ch2, sih2,bh, alh, nh, ph, o and s) complexes is carried out using density functional theory. the calculations are conducted on b3lyp/6-311++‏‏g** level ...

The paper reports the preparation and structural characterization of a novel hybrid complex (C9H15N3)[CuCl4(H2O)] grown by slow evaporation technique in aqueous solution at room temperature characterized X-ray diffraction, spectroscopy measurement, optical absorption, photoluminescence proprieties, Hirshfeld surface analysis, thermal biological study. title organic-inorganic material, (C9H15N3)...

The electro-deoxidation of metal oxides has been presented as an alternative to the pyro- and electro-metallurgical techniques generally used create metals alloys. However, previous research concentrated on employing chronoamperometric analyse cathodic reactions, ignoring important information reduction processes. In this work, we examine using several DC voltammetric techniques, including cons...

3-chloro-2-{(2Z)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl}pyridine (HL) was prepared and its structure elucidated by LC/MS-MS, 1H 13C-NMR, UV-Vis, elemental analysis, FT-Raman FT-IR. All theoretical calculations optimized geometry were obtained from the 6-31G(d,p) basis set calculations. Calculated scaled data of molecule compared with observed FT-IR spectroscopic data. The chemical shifts H...

Abstract Density functional theory (DFT) was performed in the gas phase to investigate tautomerization and transitions efavirenz. The amide imidic tautomers' geometrical parameters are using B3LYP/6-31++G** M06-2X/ cc-pVTZ (-F). results showed that tautomer is more stable than phase. non-linear optical (NLO) properties of tautomers computed. Interestingly, forms may be an attractive compound en...

This study grouped and systematized the elements that make up non-profit brand orientation (NBO) in an emerging country, as well precede orientation, consequences of, barriers to, implementation of this strategy. The country studied was Brazil. We carried out exploratory quantitative based on theoretical concept with data collected from a questionnaire statements generated qualitative initial r...

Nonbacterial osteitis is a rare autoinflammatory disease. Often it is mistaken for a tumor or osteomyelitis. We present a case of a twelve-year-old girl referred to our hospital because of a lesion of the right clavicle. The differential diagnoses were sarcoma, osteitis, and Langerhans cell histiocytosis. After biopsy the diagnosis nonbacterial osteitis (NBO) was established. Treatment of choic...

Crystal engineering of the nbo metal-organic framework (MOF) platform MOF-505 with a custom-designed azamacrocycle ligand (1,4,7,10-tetrazazcyclododecane-N,N',N'',N'''-tetra-p-methylbenzoic acid) leads to a high density of well-oriented Lewis active sites within the cuboctahedral cage in MMCF-2, [Cu2(Cu-tactmb)(H2O)3(NO3)2]. This MOF demonstrates high catalytic activity for the chemical fixatio...

Here we report the synthesis and characterisation of a polymer made up of a system of parallel 2-D grids of Fe(II) ions linked by [Au(CN)2]- bridges and its transformation into a new system of three interpenetrated 3-D coordination open frameworks with the NbO topology. Reversibility of this crystal-to-crystal transformation is evidenced by X-ray crystallographic data and from their spin crosso...