The computational study of some s-block metal nitrobenzoateate complexes: [Ca(THEEN)(H2O)]2+ (1), [Ca(THPEN)(H2O)2]2+ (2), [Sr(THPEN)(H2O)3]2+ (3), [Ba(THPEN)(H2O)2]22+ (4), [Ba(THEEN)(H2O)2]22+ (5), (where THEEN (N,N,N′,N'-Tetrakis(2-hydroxyethyl)ethylenediamine) and THPEN (N,N,N′,N'...

Protein kinase A (PKA) is an important signal transduction target for drug development because it influences critical cellular processes implicated in neuropsychiatric illnesses such as major depressive disorder. The goal of the present study was to develop the first imaging agent for measuring ...

The rotational spectrum of tert-butyl isocyanate, (CH3)3C-NCO, has been assigned using pulsed molecular beam microwave Fourier transform spectroscopy. The rotational constants are A = 4572.6 MHz (assumed), B = 1632.948 (15) MHz, C = 1630.493 (14) MHz; the barrier to internal rotation of the tert...

An unexpected reaction between benzynes and isocyanates to generate aromatic amines has been developed under transition-metal-free conditions. The in situ prepared anions formed through cleavage of the NC bond in isocyanates, reacted with aryne precursors to afford various aniline derivatives in...

The uncatalyzed reaction of p-tolyl isocyanate (p-TI) with water in N,N-dimethylformamide (DMF) was investigated by high performance liquid chromatography (HPLC). The reactions were carried out at different temperatures from 293 K to 323 K, using various molar ratios of water to p-TI. DMF, as a ...

The selectivity of the reaction of 4,4-methylene diphenyl diisocyanate MDI with o-cresyl glycidyl ether OCGE yielding oxazolidin-2-one and isocyanurates, and applying tetra-n-butyl ammonium halide as catalysts is higher in the order chloride, bromide, iodide. The dominant reaction pathways were ...

The geometric structure of tert-butyl isocyanate, (CH3)3CNCO, was determined by gas electron diffraction. The scattering intensities are fitted best with a non-rigid model which possesses a large-amplitude torsional motion of the tert-butyl group around the NC bond and an equilibrium structure...

Free relaxation of electric birefringence in tetrachloromethane solution of high molecular weight poly(butyl-isocyanate) was studied. The effect of electric field strength on the average relaxation time was observed. The relaxation spectrum was analyzed using the Rouse and Zimm theories. With in...

The adsorption of tert-butyl isothiocyanate and tert-butyl isocyanate at the Ge(100) − 2 × 1 surface was probed using multiple internal reflection Fourier transform infrared (FTIR) spectroscopy X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) modeling. Results indicat...

A novel copper-catalyzed amination of ethers using isocyanates and DTBP is developed. The reaction provides a unique approach to the synthesis of Boc-protected α-aminals through three-component radical cascade reactions. It provides an alternative method for the construction of this type of val...

In order to study the influence of amine structure on absorption of carbon dioxide, enthalpies of solution of CO2 in 2.50 mol · L−1 aqueous solutions of 2-amino-2-hydroxymethyl-1,3-propanediol (THAM), 2-[2-(dimethyl-amino)ethoxy] ethanol (DMAEOE), and 3-dimethyl-amino-1-propanol (DMAP) were mea...

Two safrole oxide derivatives, 1-methoxy-3-(3,4-methylenedioxyphenyl)-2-propanol (MOD) and 1-ethoxy-3-(3,4-methylenedioxyphenyl)-2-propanol (EOD), were newly synthesized as promoters of apoptosis in vascular endothelial cells (VECs). The purpose of this study was to investigate the effects of th...

A novel small molecule, 1-ethoxy-3-(3,4-methylenedioxyphenyl)-2-propanol (EOD), was synthesized in our laboratory. Previously, we reported pharmacological properties of EOD, triggering apoptosis in Human umbilical vein endothelial cells (HUVECs). Here, we further investigated the effects of EOD ...

Our previous data demonstrated that Friend leukemia virus integration 1 (Fli-1), an ETS transcription factor, governs pericyte loss and vascular dysfunction in cecal ligation and puncture-induced murine sepsis by regulating essential pyroptosis markers including caspase-1. However, whether Fli-1...

ObjectivesMicrosomal prostaglandin E synthase-1 (mPGES-1) catalyses the formation of PGE2 in inflammatory tissues. It is considered a potential drug target in inflammatory conditions to achieve clinical benefits comparable to NSAIDs with a better tolerability. Inhibitors of mPGES-1 are under dev...

The magnetic anisotropy of films of La0.7Sr0.3MnO3 grown on vicinal (1 1 1)-oriented SrTiO3 substrates are investigated. For temperatures above the tetragonal – cubic structural phase transition temperature of the substrate, a step edge induced uniaxial magnetic anisotropy is found at remanence...

Growth of Ag films of up to 30 nm thickness on Si(1 1 1) 7 × 7 at room temperature is investigated by low energy electron diffraction (LEED), X-ray photoelectron spectroscopy (XPS) and scanning tunneling microscopy (STM). LEED revealed the coexistence of Ag and Si spots starting with 1 monolaye...

C4F7N is under wide consideration as an environment-friendly gas insulating medium to replace the strong greenhouse gas SF6 using in medium-voltage and high-voltage gas insulated equipment. At present, there are few reports on the compatibility between C4F7N characteristic decomposition products...

First-principles density functional study has been performed to systematically investigate the adsorption of CH3I on Ag(1 1 1) and Ag2O(1 1 1) surfaces at different coverages. It is found that the adsorption energy of CH3I on two surfaces at all sites is coverage-dependent, and the adsorption is...

The catalytic mechanism of HFC-245fa on clean and O atom pre-adsorbed Cu(1 1 1) surfaces are investigated by using Density Functional Theory (DFT) calculation. Six initial dissociation reaction pathways of HFC-245fa on clean and O atom pre-adsorbed Cu(1 1 1) surfaces and the related homolytic re...