Conformations of trimethoxymethylsilane: matrix isolation infrared and ab initio studies

Conformations of trimethoxymethylsilane were studied using matrix isolation infrared spectroscopy and ab initio computations. Trimethoxymethylsilane was trapped in both argon and nitrogen matrixes using heated nozzle effusive sources and a supersonic jet source, in an effort to alter the conformational population in the matrix. Ab initio calculations were carried out at the HF and B3LYP level using 6-31++G basis set to support our experimental observations. The frequencies computed at the B3LYP level was found to fit well with our experimental data. A conformer with a C1(g(+/-)g(+/-)t) structure was predicted by our computations to be the ground state conformer.     

Efficient bifunctional gallium-68 chelators for positron emission tomography: tris(hydroxypyridinone) ligands

A new tripodal tris(hydroxypyridinone) bifunctional chelator for gallium allows easy production of (68)Ga-labelled proteins rapidly under mild conditions in high yields at exceptionally high specific activity and low concentration.     

Microwave assisted synthesis of thiazolo[3,2‐b][1,2,4]‐triazoles containing 1,8‐naphthyridine moiety

A simple and efficient protocol for the synthesis of 5‐aryl‐2‐(2‐substituted‐1,8‐naphthyridin‐3‐yl)‐thiazolo[3,2‐b][1,2,4]triazoles ( 4 ) is achieved by cyclocondensation of 3‐(2‐substituted‐1,8‐naphthyridin‐3‐yl)‐1,2,4‐triazoles ( 3 ) with α‐halogenoketones in anhyd. methanol under microwave irradiation. The products are obtained in good yields and in a state of high purity.     

Prediction of nanofluid viscosity using multilayer perceptron and Gaussian process regression

Journal of Thermal Analysis and Calorimetry - More than a decade, a numerous experimental and theoretical studies of thermophysical properties of nanofluids are conducted to reveal its heat...     

Probing the Binding of Syzygium-Derived α-Glucosidase Inhibitors with N- and C-Terminal Human Maltase Glucoamylase by Docking and Molecular Dynamics Simulation

Human maltase glucoamylase (MGAM) is a potent molecular target for controlling post prandial glucose surplus in type 2 diabetes. Binding of small molecules from Syzygium sp. with α-glucosidase inhibitory potential in MGAM has been investigated in silico. Our results suggest that myricetin was the most potent inhibitor with high binding affinity for both N- and C-terminals of MGAM. Molecular dynamics revealed that myricetin interacts in its stretched conformation through water-mediated interactions with C-terminal of MGAM and by normal hydrogen bonding with the N-terminal. W1369 of the extended 21 amino acid residue helical loop of C-terminal plays a major role in myricetin binding. Owing to its additional sugar sites, overall binding of small molecules favours C-terminal MGAM.     

Synthesis of Nordstrandite and Nordstrandite-Derived Layered Double Hydroxides of Li and Al: A Comparative Study with the Bayerite Counterpart

The layered double hydroxides (LDHs) of Li and Al can be synthesized from the four polymorphs of Al(OH)₃, namely gibbsite, bayerite, nordstrandite, and doyleite. The crystal structure of this class of compounds depends on the type of the precursor used due to their topotactic reaction mechanism. While the LDHs derived from gibbsite and bayerite yield different crystal structures, the incorporation of Li into nordstrandite was expected to yield new LDH structures different from those derived from gibbsite and bayerite. The structure of nordstrandite derived LDHs were however identical to that derived from the bayerite counterpart. The absence of symmetry in the interlayer of nordstrandite (C₁) makes it unsuitable to accommodate the intercalating anions with different molecular symmetries. To make the interlayer gallery suitable for the anions, the metal hydroxide layers of the nordstrandite translate, transforming nordstrandite to bayerite. The bayerite with site symmetries O_h and C₂ stabilizes the anions in the interlayer by hydrogen bonding. The transformation of nordstrandite to bayerite, when soaked in lithium salt solution is, therefore, a manifestation of the intercalating anions.     

An unusual synthesis of 3-(2-(arylamino)thiazol-4-yl)-2H-chromen-2-ones from ethyl 2-(chloromethyl)-2-hydroxy-2H-chromene-3-carboxylate via benzopyran ring opening

An unusual and unexpected synthesis of 3-(2-(arylamino)thiazol-4-yl)-2H-chromen-2-ones has been observed by the reaction of ethyl 2-(chloromethyl)-2-hydroxy-2H-chromene-3-carboxylate with various arylthioureas in ethanol under mild reaction conditions with excellent yields. The ambiguity in the structure of the obtained products has been solved by recording its single-crystal X-ray analysis. This protocol has been found to be a novel approach for the preparation of title compounds via benzopyran ring opening. A systematic plausible mechanism has been proposed for the formation of the product. Also, an efficient one-pot three-component method has been demonstrated for the formation of title compounds starting from salicylaldehyde.

     

Propagation of an electromagnetic soliton in an anisotropic biquadratic ferromagnetic medium

Information storage technology based on anisotropic ferromagnets with sufficiently high magneto-optical effects has received much attention in recent years.Magneto-optical recording combines the merits of magnetic and optical techniques.We investigate the magneto-optical effects on a biquadratic ferromagnet and show that the dynamics of the system are governed by a perturbed nonlinear Schro¨dinger equation.The evolutions of amplitude and velocity of the soliton are found to be time independent,thereby admitting the lossless propagation of the electromagnetic soliton in the medium,which may have potential applications in soliton based optical communication systems.We also exploit the role of perturbation,which has a significant impact on the propagation of an electromagnetic soliton.     

Lower bounds for adaptive locally decodable codes

An error‐correcting code is said to be locally decodable if a randomized algorithm can recover any single bit of a message by reading only a small number of symbols of a possibly corrupted encoding of the message. Katz and Trevisan 12 showed that any such code C : {0, 1}ⁿ → Σ^m with a decoding algorithm that makes at most q probes must satisfy m = Ω((n/log |Σ|)^q/(q?1)). They assumed that the decoding algorithm is non‐adaptive, and left open the question of proving similar bounds for adaptive decoders. We show m = Ω((n/log |Σ|)^q/(q?1)) without assuming that the decoder is nonadaptive. © 2005 Wiley Periodicals, Inc. Random Struct. Alg., 2005