Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of 13C-13C dipolar couplings

Structure determination of functional organic compounds remains a formidable challenge when the sample exists as a powder. Nuclear magnetic resonance crystallography approaches based on the comparison of experimental and Density Functional Theory (DFT)-computed ¹H chemical shifts have already demonstrated great potential for structure determination of organic powders, but limitations still persist. In this study, we discuss the possibility of using ¹³C-¹³C dipolar couplings quantified on powdered theophylline at natural isotopic abundance with the help of dynamic nuclear polarization, to realize a DFT-free, rapid screening of a pool of structures predicted by ab initio random structure search. We show that although ¹³C-¹³C dipolar couplings can identify structures possessing long range structural motifs and unit cell parameters close to those of the true structure, it must be complemented with other data to recover information about the presence and the chemical nature of the supramolecular interactions.     

A Heroin Epidemic Model: Very General Non Linear Incidence,Treat-Age,and Global Stability

The aim of this work is to establish the existence of multi-peak solutions for the following class of quasilinear problems

$$ - \mbox{div} \bigl(\epsilon^{2}\phi\bigl(\epsilon|\nabla u|\bigr)\nabla u \bigr) + V(x)\phi\bigl(\vert u\vert\bigr)u = f(u)\quad\mbox{in } \mathbb{R}^{N}, $$

where \(\epsilon\) is a positive parameter, \(N\geq2\), \(V\), \(f\) are continuous functions satisfying some technical conditions and \(\phi\) is a \(C^{1}\)-function.

     

Comparative study of electrically conductive cotton fabric prepared through the in situ synthesis of different conductive materials

Cellulose - The electrical conductivity of cotton fabrics was enhanced using an in situ synthesis of graphene or polymerization of conductive polymer. The impact of conductive materials...     

Development of a Bonner sphere spectrometer with emphasis on decreasing the contribution of scattering by using a new designed shadow cone

In this study, the Bonner sphere spectrometer (BSS) used for measurement of neutron spectra based a BF₃ long counter. The most important problem for this system was a high count of scattered neutrons. This spectrometer was established by designed a new shadow cone with a smaller length and improved attenuation coefficient. Because of shortening the length of the shadow cone, distance of source and center of the sphere was decreased. Furthermore, external part of the thermal detector was covered with a suitable layer to reduce the contribution count of scattering neutrons. Experimental results show that BSS system with BF₃ long cylindrical counter, applying the proper developments, can be used in neutron fluence spectrometry.     

5-Oxo-hexahydroquinoline: an attractive scaffold with diverse biological activities

Molecular Diversity - 5-Oxo-hexahydroquinoline (5-oxo-HHQ) represents a biologically attractive fused heterocyclic core. Various synthetic analogs of 5-oxo-HHQ have been synthesized and assessed...     

A green non-acid-catalyzed process for direct N=N–C group formation: comprehensive study,modeling, and optimization

The aim of this work is to introduce, model, and optimize a new non-acid-catalyzed system for a direct N\(=\)N–C bond formation. By reacting naphthols or phenol with anilines in the presence of the sodium nitrite as nitrosonium (\(\hbox {NO}^{+})\) source and triethylammonium acetate (TEAA), a N\(=\)N–C group can be formed in non-acid media. Modeling and optimization of the reaction conditions were investigated by response surface method. Sodium nitrite, TEAA, and water were chosen as variables, and reaction yield was also monitored. Analysis of variance indicates that a second-order polynomial model with F value of 35.7, a P value of 0.0001, and regression coefficient of 0.93 is able to predict the response. Based on the model, the optimum process conditions were introduced as 2.2 mmol sodium nitrite, 2.2 mL of TEAA, and 0.5 mL \(\hbox {H}_{2}\hbox {O}\) at room temperature. A quadratic (second-order) polynomial model, by analysis of variance, was able to predict the response for a direct N=N–C group formation. Predicted response values were in good agreement with the experimental values. Electrochemistry studies were done to introduce new Michael acceptor moieties. Broad scope, high yields, short reaction time, and mild conditions are some advantages of the presented method.