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...

In this article, a formal expression for the conformational entropy of a bond vector in a protein is derived using the networks of coupled rotators model for the description of internal dynamics. Analytical relationships between NMR order parameters and conformational entropies are derived, and the possibility to extract the latter from NMR experiments is discussed. These results are illustrate...

reactant molecules in formulated catalyst particles and the required experimental parameters from the adsorption isotherm, the pore structure and the (NMR) sample preparation. Analytical Model for Extrapolation of Experimental NMR Diffusion Studies to Reaction Conditions for Formulated Catalyst Particles Frank Stallmach , Sven Crone b ) Universität Leipzig, Fakultät für Physik und Geowissenscha...

BACKGROUND Organic light emitting devices (OLED) are becoming important and characterisation of them, in terms of structure, charge distribution, and intermolecular interactions, is important. Tris(8-hydroxyquinolinato)-aluminium(III), known as Alq3, an organomettalic complex has become a reference material of great importance in OLED. It is important to elucidate the structural details of Alq3...

Analysis of heterogeneous gas sand reservoirs is one of the most difficult problems. These reservoirs usually produce from multiple layers with different permeability and complex formation, which is often enhanced by natural fracturing. Therefore, using new well logging techniques like NMR or a combination of NMR and conventional openhole logs, as well as developing new interpretation methodolo...

The hindered internal rotations around the partial carbon-carbon double bond, nitrogen-carbon and carbon-carbon single bonds within the 2-(2-chloro-phenothiazine-l-yl)-3-(triphenylphosphoranylidene) butandioate has been experimentally studied by the dynamic H NMR spectroscopic in variable temperatures. The activation (∆H, ∆S, ∆G) and kinetic (kc, Ea) parameters have been calculated in a series ...

The first example of the application of reorientational eigenmode dynamics (RED) to RNA is shown here for the small and floppy Iron Responsive Element (IRE) RNA hairpin. Order parameters calculated for bases and riboses from a 12 ns molecular dynamics trajectory are compared to experimentally determined order parameters from 13C-1H NMR relaxation experiments, and shown to be in qualitative agre...

This paper provides a theoretical basis to directly estimate moments of transverse relaxation time T(2) from measured CPMG data in grossly inhomogeneous fields. These moments are obtained from Mellin transformation of the measured CPMG data. These moments are useful in computing petro-physical and fluid properties of hydrocarbons in porous media. Compared to the conventional method of...

in this research, the magnetite nanoparticles (fe304) were prepared by coprecipitation of fe- andginger is a well known spice and flavoring agent which has also been used in traditional medicine inmany countries. ginger contains essential oils including gingerol and zingiberene. it also containspungent principles such as zingerone, and shogaol. in the paper six theoretical methods were used toc...