[PDF] Top 20 Characterisation of inorganic materials using solid state NMR spectroscopy

... geometry using method [C] results in only very small changes to the structure of the as-prepared AlPOs investigated ...optimisation using strategy [C], the SDA adopts a more common and potentially ... See full document

... the solid-state chemist is the ability to predict and control the properties of compounds and, therefore, to design a material (and the requisite synthetic route) specifically for a particular ...the ... See full document

... site-specific characterisation of domains in >300 kDa complexes in sample quantities as small as 6-8 nanomoles, with experimental time scales on the order of minutes to hours for 2D ...the solid ... See full document

... [2,11]. Using a combination of more than one type of linker, more complex structural frameworks, which exhibit a wider range of chemical or physical properties, can be ...The characterisation of ZIFs ... See full document

... SSNMR spectroscopy has been extensively used for the characterization of ...H NMR experiment is employed to examine the flexibility of the framework and the dynamics of the guest species inside of ... See full document

... Cumulative Spectroscopy (VOCS) Piecewise Acquisition SSNMR powder patterns may have breadths ranging from kHz to MHz, depending on the anisotropic interactions present in the ...the NMR probe) become the ... See full document

... computational NMR studies. Previous computational studies of 73 Ge NMR parameters 14,15,18,25 have made use of the plane wave pseudopotential method in the CASTEP program, which has proven to be an ... See full document

... as a building block of the NMR sequence). In this case, the excited bandwidth in the standard CP process is related to the strength of the spin lock (SL) rf fields. One way to increase this bandwidth is to use the ... See full document

... of solid- state NMR, can be defined as the combined use of experimental NMR methodologies and ab initio calculations in order to provide additional insight into the structure and dynamics of ... See full document

... broaden solid-state NMR linewidths and so reduce ...different NMR frequencies. Hence disordered materials, such as glasses and polymers, will always have broad NMR lines, as ... See full document

... and inorganic materials is a simple impregnation procedure, 93 where the sample is wetted with a small amount of biradical dissolved in a compatible solvent ...the solid sample of interest, and is ... See full document

... organic materials consisting of dense proton environments, as the homonu- clear dipolar coupling is dependent upon the square of the gyromagnetic ratio and the internuclear distance between the coupled nuclei to ... See full document

... Advanced Materials Projects 1 and 2 supported by Advantage West Midlands (AWM) and the European Regional Development Fund ...produced using the UCSF Chimera package, which was developed by the RBVI at the ... See full document

... Clays form a technologically important group of minerals that have numerous industrial uses being major components of whiteware products and fireclay bodies such as bricks, roof tiles and cements. Clay firing is a very ... See full document

... Top traces are simulations and bottom traces are experimental spectra; (i) simulation of the trigonal site, (ii) simulation of the tetrahedral site and (iii) is the sum.. of both simula[r] ... See full document

... To gain insight into the crystalline structure of the nanoparticles, density-functional theory (DFT) calculations were performed for various proposed crystallite struc- tures. The DFT calculations utilised the CASTEP ... See full document

... static NMR spectra of 7, it is difficult to compare experimental and calculated Euler angles, although a calculated value of β near zero is distinct from the other ... See full document

... The simplest form of probe is a single channel static probe which contains a coil attached to two capacitors which can be adjusted to change the resonance frequency and impedance of the coil[62]. In an MAS experiment the ... See full document

... predict NMR tensors accurately when including atoms within 2 nd and 3 rd coordination ...Zr NMR tensors were calculated using hybrid Density Functional Theory (DFT) at B3LYP (Becke’s 3-parameter ... See full document

... I wish to extend my appreciation to the many people, without whose help this thesis would not be possible. I would like to express my utmost gratitude to my advisor Prof. Robert W. Schurko for giving me this great ... See full document