IUPAC has published a number of recommendations regarding the reporting of nuclear magnetic resonance (NMR) data, especially chemical shifts. The most recent publication [Pure Appl. Chem. 73, 1795 (2001)] recommended that tetramethylsilane (TMS) serve as a universal reference for reporting the shifts of all nuclides, but it deferred recommendations for several aspects of this subject. This docu...

In this research, geometrical structures of armchair single walled boron nitride nanotube (SWBNNT) and armchair single walled aluminum nitride nanotube (SWAlNNT) were optimized by Density Functional Theory (DFT) in the gas phase, both having the same length of 5 angstrom and n=9, m=9. B3LYP/6-31G* level of theory have been used to determine and compare electronic properties, n...

A cluster model for active site of nanotube (C48) was presented and investigated the geometricstructure and thermochemical parameters. Quantum-mechanical calculations were performed at theHF / 510-30, 6-310, 6-3 IG• and 6-310" levels of theory in the gas phase and three solvents atfour temperatures. Also, nuclear shielding parameters of the active site of nanotube have been takeninto account us...

In this research, geometrical structures of armchair single walled boron nitride nanotube (SWBNNT) and armchair single walled aluminum nitride nanotube (SWAlNNT) were optimized by Density Functional Theory (DFT) in the gas phase, both having the same length of 5 angstrom and n=9, m=9. B3LYP/6-31G* level of theory have been used to determine and compare electronic properties, n...

(51)V NMR parameters have been calculated for VOCl(3), the reference compound in (51)V NMR spectroscopy, in order to capture environmental effects in both the neat liquid and the solid state. Using a combination of periodic geometry optimizations and Car-Parrinello molecular dynamics simulations with embedded cluster NMR calculations, we are able to test the ability of current computational app...

Cross-correlation between 15N-1H dipolar interactions and 1HN chemical shift anisotropy (CSA) gives rise to different relaxation rates of the doublet components of 1H-{15N} peptide backbone amides. Two schemes for quantitative measurement of this effect are described and demonstrated for samples of uniformly 15N-enriched ubiquitin and perdeuterated 15N-enriched HIV-1 protease. The degree of rel...

Naphthoquinones are natural aromatic compounds that can be discovered in various plant families. In recent times a diversity of biological activities of these compounds has been reported. In most cases, these pharmacological activities are related to redox and acid-base properties, which can be modulated synthetically by modifying the substituents attached to the 1, 4- naphthoquinone ring, in o...

In this work, we have studied binding of Clonidine drug (C9H9Cl2N3) with zigzag single walled carbonnanotubes (SWCNT) (5, 0) by theoretical methods of theory using Gaussian 09 software package.Binding energies, NMR parameters and HOMO- LUMO Gap energy were calculated. Results frombinding energies indicate that it is possible thermodynamically to bind Clonidine drug to SWCNT.The calculated NMR p...