Theoretical Study of the Regioselectivity of the Interaction of 3-Methyl-4-pyrimidone and 1-Methyl-2-pyrimidone with Lewis Acids

A density functional theory (DFT) study is performed to determine the stability of the complexes formed between either the N or O site of 3-methyl-4-pyrimidone and 1-methyl-2-pyrimidone molecules and different ligands. The studied ligands are boron and alkali Lewis acids, namely, B(CH(3))(3), HB(CH(3))(2), H(2)B(CH(3)), BH(3), H(2)BF, HBF(2), BF(3), Li(+), Na(+), and K(+). The acids are divided into two groups according to their hardness. The reactivity predictions, according to the molecular electrostatic potential (MEP) map and the natural bond orbital (NBO) analysis, are in agreement with the calculated relative stabilities. Our findings reveal a strong regioselectivity with borane and its derivatives preferring the nitrogen site in both pyrimidone isomers, while a preference for oxygen is observed for the alkali acids in the 3-methyl-4-pyrimidone molecule. The complexation of 1-methyl-2-pyrimidone with these hard alkali acids does not show any discrimination between the two sites due to the presence of a continuous delocalized density region between the nitrogen and the oxygen atoms. The preference of boron Lewis acids toward the N site is due to the stronger B-N bond as compared to the B-O bond. The influence of fluorine or methyl substitution on the boron atom is discussed through natural orbital analysis (NBO) concentrating on the overlap of the boron empty p-orbital with the F lone pairs and methyl hyperconjugation, respectively. The electrophilicity of the boron acids gives a good overall picture of the interaction capabilities with the Lewis base.     

Assets management on electrical grid using Faster-RCNN

Electrical utility companies around the world are keeping track of all equipment on their distribution grid, because it will help them improve the management and the quality of the services they offer to their customers. Asset management of the electric grid is usually conducted manually, which is expensive, time consuming and the results obtained are often not accurate. In this article an automated asset management system for electricity, transport infrastructures is proposed, it is based on images taken by drones and analysed by Faster Region proposal Convolutional Neural Networks (Faster-RCNN) to generate the inventory. The designs of CNN are inspired from the human brain structures, they have been applied to many fields such as object recognition and crowed counting with promising results that are proven to be better than human observer. In order to evaluate the proposed asset management approach, a sample of images was randomly selected from a given dataset, the inventory results generated by the CNN based model are accurate, faster and cheaper than the previous approach based on human observers and helicopters.

     

Phase synchronization,extreme multistability and its control with selection of a desired pattern in hybrid coupled neurons via a memristive synapse

Nonlinear Dynamics - The memristor is a nonlinear electronic nanodevice with incredible biomimetic characteristics generally used by neurologists, more specifically in neuromorphics, to design...     

Combretins A and B,New Cycloartane‐Type Triterpenes from Combretum fragrans

The phytochemical studies on the leaves of the traditionally used medicinal plant Combretum fragrans F. Hoffm (Combretaceae) from Cameroon have led to the isolation of combretins A and B ( 1 and 2 , resp.), two new cycloartane‐type triterpenes from the AcOEt‐soluble subfraction along with β‐sitosterol ( 3 ), oleanolic acid ( 4 ), ursolic acid ( 5 ), and pratensein ( 6 ). The compounds 4  –  6 are reported for the first time from this species. The structures of the new triterpenes were elucidated by spectroscopic techniques including ¹H‐ and ¹³C‐NMR (DEPT), and 2D‐NMR experiments.     

Breast cancer detection by Fourier transform infrared spectrometry

Fourier transform infrared spectra of 75 biopsies from 55 cases of breast carcinoma were studied in comparison with histo-morphometry. The spectra of carcinomatous tissues are very different from those of normal tissues. There are evident correlations between the intensity of some infrared absorption bands and the volume density of malignant cells measured by optical microscopy [7]. Very high correlation coefficients are observed for phosphate monoester and phosphodiester bands; significant correlation coefficients are also observed for amide I and II bands.     

Encapsulation of small base molecules and tetrahedral/cubane-like clusters of group V atoms in the boron buckyball: a density functional theory study

A density functional theory study of small base molecules and tetrahedral and cubane-like group V clusters encapsulated in B(80) shows that the boron buckyball is a hard acid and prefers hard bases like NH(3) or N(2)H(4) to form stable off-centered complexes. In contrast, tetrahedral and cubane-like clusters of this family are metastable in the cage. The most favorable clusters are the mixed tetrahedral and cubane clusters formed by nitrogen and phosphorus atoms such as P(2)N(2)@B(80), P(3)N@B(80), and P(4)N(4)@B(80). The boron cap atoms are electrophilic centers, and prefer mainly to react with electron rich nucleophilic sites. The stability of the complexes will be governed by the size and electron donating character of the encapsulated clusters. B(80) forms stable complexes with hard materials where a bidentate interaction of the encapsulated molecule with two boron cap atoms is preferred over a single direct complex toward a single endohedral boron.     

Generalized Integral Transforms with the Homotopy Perturbation Method

This paper applies He’s homotopy perturbation method to compute a large variety of integral transforms. The Esscher, Fourier, Hankel, Laplace, Mellin and Stieljes integrals transforms are particular cases of our generalized integral transform. Our method is of practical importance in order to derive new integration formulae, to approximate certain difficult integrals as well as to calculate the expectation of certain nonlinear functions of random variable.     

Dimension improvement in Dhar's refutation of the Eden conjecture

We consider the Eden model on the d-dimensional hypercubical unoriented lattice, for large d. Initially, every lattice point is healthy, except the origin which is infected. Then, each infected lattice point contaminates any of its neighbours with rate 1. The Eden model is equivalent to first passage percolation, with exponential passage times on edges. The Eden conjecture states that the limit shape of the Eden model is a Euclidean ball. By pushing the computations of Dhar [5] a little further with modern computers and efficient implementation we obtain improved bounds for the speed of infection. This shows that the Eden conjecture does not hold in dimension superior to 22 (the lowest known dimension was 35).     

Classification of live, untethered zooplankton from observations of multiple-angle acoustic scatter

A broadband, multiple-angle acoustic array was used to classify millimeter to centimeter sized live zooplankton in a laboratory tank. Reflections in the frequency range from 1.5 to 2.5 MHz were recorded from untethered 1-4 mm calanoid copepods and 8-12 mm mysids over an angular range of 0 degrees -47 degrees . A synchronized, coregistered video system recorded animal location and orientation. To highlight differences between animals, a frequency correlation matrix was computed from the observed wide-band power spectra of the scattered sound. Significant differences in the slopes and shapes of the eigenvalue spectra of this matrix were found for mysids versus copepods. These results support the idea that broadband, multiple-angle scatter can be used to classify organisms of different sizes and shapes.