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...

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...

The conformational isomerism and stereoelectronic interactions present in 2'-haloflavonols were computationally analyzed. On the basis of the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis, the conformer stabilities of 2'-haloflavonols were found to be dictated mainly by a C=O···H-O intramolecular hydrogen bond, but an unusual C-F···H-O hydrogen-bond and in...

We present studies using natural bond orbitals (NBOs) as a starting point for a localized electron correlation treatment, as these kind of localized orbitals lead to CCSD results which show significant transferability and exponential decay patterns in the T̂2 amplitudes. The NBO CCSD approach combines the advantages of both the HF CCSD formulation (less amplitudes, orthogonal orbitals) and the A...

Two metal-organic frameworks (MOFs), MOF-501 and MOF-502, respectively, formulated as Co(2)(BPTC)(H(2)O)(5).G(x) and Co(2)(BPTC)(H(2)O)(DMF)(2).G(x) (BPTC = 3,3',5,5'-biphenyltetracarboxylate; G = guest molecules), have been synthesized and structurally characterized, and their topologies were found to be based on the NbO (MOF-501) and PtS (MOF-502) nets. Heating MOF-501 in solution results in ...

Abstract The purpose of the present study was to examine vulnerability factors in expecting parents that might lead mental illness perinatal period. Specifically, we studied how parental early adversity, attentional bias infant faces, repetitive negative thinking, and demographic factors, were associated with pre- postnatal depressive symptoms parenting stress. Participants taking part Northern...