Transition metal hydrides are of great interest in chemistry because of their reactivity and their potential use as catalysts for hydrogenation. Among other available techniques, structural properties in transition metal (TM) complexes are often probed by NMR spectroscopy. In this paper we will show that it is possible to establish a viable methodological strategy in the context of density func...

The understanding and control of the magnetic properties of carbon-based materials is of fundamental relevance in applications in nano- and biosciences. Ring currents do play a basic role in those systems. In particular the inner cavities of nanotubes offer an ideal environment to investigate the magnetism of synthetic materials at the nanoscale. Here, by means of (13)C high resolution NMR of e...

T. Thonhauser, 2, ∗ D. Ceresoli, Arash A. Mostofi, † Nicola Marzari, David Vanderbilt, and R. Resta Department of Physics, Wake Forest University, Winston-Salem, North Carolina 27109, USA. Department of Materials Science and Engineering, MIT, Cambridge, Massachusetts 02139, USA. Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA. Dipartimento di Fisica Te...

Density functional theory (DFT) calculations of the magnetic shielding for solid state nuclear magnetic resonance (NMR) provide an important contribution for the understanding of experimentally observed signals. In this work, we present calculations of the Y NMR shielding in intermetallic compounds (YMg, YT, YTX, YT2X, YT2X2, Y2TB6, and Y2TSi3 where T represents various transition metals and X ...

This paper describes an approach for making use of the components of the experimentally determined rotational diffusion tensor derived from NMR relaxation measurements in macromolecular structure determination. The parameters of the rotational diffusion tensor describe the shape and size of the macromolecule or macromolecular complex, and are therefore complementary to traditional NMR restraint...

We have determined the hydrogen-bond geometry in liquid water from 0 to 80 degrees C by combining measurements of the proton magnetic shielding tensor with ab initio density functional calculations. The resulting moments of the distributions of hydrogen-bond length and angle are direct measures of thermal disorder in the hydrogen-bond network. These moments, and the distribution functions that ...

to investigate the electromagnetic interaction of molecules inside the nanotubes, first, the structure of nanotubes b16n16 was optimized with hybrid density functional theory (b3lyp) using the epr-ii basis set, then cu, cu+, cu++ were located in nanotube and we studied the total energy, band gap energy, electrical potential, changes of band gap energy in terms of total energy and dipole moment ...

In this research, Quantum-mechanical calculations were performed at the HF method with the 6-31+G*basis set and at the B3LYP method with the 6-31+G* basis set in the gas phase and five solvents such as water, DMSO, methanol, ethanol and dichloromethane at six temperatures. According to these theoretical results of IR, we extracted thermo chemical parameters such as enthalpy (∆H Kcal/mol), Gibbs...