A series of N,N?-disubstituted selenoureas containing an adamantane fragment have been synthesized in 23–75% yields. Procedures for the isolation and purification aromatic isoselenocyanates improved. The chemical shift C=Se carbon nucleus 13C NMR spectra has refined. found to be promising as inhibitors not only epoxide hydrolase (sEH-H) but also phosphatase domains (sEH-P) human soluble hydrola...

Incomplete motional averaging of chemical shift anisotropy upon weak alignment of nucleic acids and proteins in a magnetic field results in small changes in chemical shift. Knowledge of nucleus-specific chemical shift (CS) tensor magnitudes and orientations is necessary to take full advantage of these measurements in biomolecular structure determination. We report the determination by liquid cr...

The sensitivity of (129)Xe chemical shifts to weak nonspecific xenon-protein interactions has suggested the use of xenon to probe biomolecular structure and interactions. The realization of this potential necessitates a further understanding of how different macromolecular properties influence the (129)Xe chemical shift in aqueous solution. Toward this goal, we have acquired (129)Xe NMR spectra...

some of the adamantane properties were calculated in this study. chemical shift, free energy ofsolvation, free energy of cavity formation, henry's law constant, and other properties ofadamantane in dry phase, three solvents and three temperatures have been calculated with abinitio method base on density functional theory (dft) at b3lyp/6-31g, b31yp/6-31g*, b3lyp/6-31+g* and b3lyp/6-31++g** leve...

in the present work, the quantum theoretical calculations of the molecular structure of the 1-(1, 3-benzothiazol-2-yl)-3-(thiophene-5-carbonyl) thiourea has been predicted and are evaluated using density functional theory (dft) in gas phase. the geometry of the title compound was optimized by b3lyp/6-311+g and b3lyp/6-311+g* methods and the experimental geometrical parameters of the title compo...

The true oxidation state of formally 'H(-)' ions incorporated in an oxide host is frequently discussed in connection with chemical shifts of (1)H nuclear magnetic resonance spectroscopy, as they can exhibit values typically attributed to H(+). Here we systematically investigate the link between geometrical structure and chemical shift of H(-) ions in an oxide host, mayenite, with a combination ...

Using natural bond orbital theory, aromatic stabilisation energies (NBO-ASEs) were calculated for neutral and cationic monoheterocyclic three-membered rings C2H2X(R)n (X = group 14-17 elements of rows 3-5; R F, H or SiH3; n 0-2). Generally, there was a decrease in the (anti)aromatic nature molecule moving down as either stabilizing overlap (aromaticity) destabilising interactions (antiaromatici...

The first example of a tetrahalogenated derivative of a diphosphadithiatetrazocine, 1,5-Cl(2)P(NSN)(2)PCl(2) (3), was synthesized by cyclocondensation of a 2:1 mixture of SCl(2) and SO(2)Cl(2) with Cl(2)P(NSiMe(3))N(SiMe(3))(2) in CH(2)Cl(2). The heterocycle 3 was isolated as an orange, moisture-sensitive, thermally labile solid and characterized by mass spectrometry, (31)P NMR, and UV-visible ...

Electrochemical capacitors, commonly known as supercapacitors, are important energy storage devices with high power capabilities and long cycle lives. Here we report the development and application of in situ nuclear magnetic resonance (NMR) methodologies to study changes at the electrode-electrolyte interface in working devices as they charge and discharge. For a supercapacitor comprising acti...