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...

Objective: The main objective of this research is to study the chosen Ferulic acid for pharmaceutical application through crystal growth technique. The interest of growing crystals helps in studying the physical and chemical properties of the title compound. The computational method provides a detailed interpretation of the compound under study. Methods: Crystallization from solution is a very ...

EPR hyperfine coupling constants of dinitrobenzoic acid anion radicals were calculated by using (DFT) with the use B3LYP functional at LanL2DZ, LanL2MB, EPR-II, EPR-III, 6-31+G(d) and 6-31++ G(d,p) basis sets. It was found that LanL2DZ is best set from correlation graphs between theoretical experimental results. Thus, in this set, structures formed spectra distributions spin density all determi...

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...

The molecular structure, vibrational frequencies, infrared intensities and Raman scattering activities of carboplatin were calculated by the modified mPW1PW91 (mPW) density functional model using several basis sets. The results from natural bond orbital (NBO) analysis have provided new insights into platinum–ligand bonding, the hybridization of atoms and the electronic structure of the title mo...

The interpretation of the ultrafast luminescence decay in [Re(Br(CO)3(N^N)] complexes as a new group of chromophoric imidazo[4,5-f]-1,10-phenanthroline ligands, including 1,2-dimethoxy benzene, tert-butyl benzene (L4) and 1,2,3-trimethoxy benzene, tert-butyl benzene (L6), was studied. Fac-[Re(Br(CO)3L4 and L6] with different aryl groups were calculated in singlet and triplet excited states. The...

A comprehensive screening of the more recent DFT theoretical approach to structural analysis is presented in this section of theoretical structural analysis. The chemical name of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-propanamide is usually called as Flutamide (In the present study it is abbreviated as FLT) and is an important and efficacious drug in the treatment of anti-cancer resista...

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...