We present a composite procedure for the quantum-chemical computation of spin-spin-coupled 1 H NMR spectra for general, flexible molecules in solution that is based on four main steps, namely conformer/rotamer ensemble (CRE) generation by the fast tight-binding method GFN-xTB and a newly developed search algorithm, computation of the relative free energies and NMR parameters, and solving the sp...

The aromatic character of porphyrins can also be seen by NMR spectroscopy. Studies performed in the last decades demonstrated that 1H NMR spectra are very informative and adequately reflect the structural features of porphyrins.[1] The presence of the extended delocalized -electron system of the porphyrin macrocycle gives rise to a strong ring current in the molecules placed in the magnetic fi...

Although some of the platinum(II/IV) and rhodium(III) chemistry is considered ‘old’ and wellknown, the application of modern multinuclear NMR spectroscopic methods to this chemistry in solution reveals new details about their rich and relevant solution chemistry. In this paper we will briefly illustrate that the highly-sensitive 195 Pt NMR shielding is an excellent probe to explore aspects such...

Hydrogen bonding of DPPE with water that surrounded of membrane, plays an important role in permeability ofmembrane that we were presented this matter with analysis of bond angles and torsion angles before and after ofadded water molecules.Interaction with water molecules causes some changes in the geometry of DPPE which were explained bythe contribution of zwitterionic form of DPPE molecule, a...

The ruthenium-containing sensitizing dye N719 grafted on TiO2 nanoparticles was investigated by solid-state NMR. The carbon resonances are assigned by means of (13)C cross-polarized dipolar dephasing experiments. DFT calculations of the carbon magnetic shielding tensors accurately describe the changes in chemical shifts observed upon grafting onto a titania surface via one or two carboxylic fun...

Dependence of NMR isotropic shift averages and nuclear shielding tensors on the internal rotation of the functional group X about the C± X bond in seven simple vinylic derivatives H2C5 CH± X M. BAADEN , P. GRANGER and A. STRICH* UMR 7510, Laboratoire de Re sonance Magne tique Nucle aireÐ RM3 UMR 7551, Laboratoire de Chimie Quantique, Universite Louis Pasteur, 4 rue B. Pascal, 67000 Strasbou...

The magnetic shielding tensors of protons of water in barium chlorate monohydrate are investigated at room temperature by means of solid-state NMR spectroscopy, both for static powders and under magic-angle spinning conditions, using oneand two-dimensional techniques. First-principles DFT calculations based on a periodic planewave pseudopotential formalism for a static periodic system provide s...

Ab initio values of Nitrogen N Nuclear Quadrupole Coupling Constants (NQCC's) are calculated for a series of methyl-substituted azoles in the Multiconfigurational SCF (MCSCF) approximation. The four triazoles and two tetrazoles studied here are all isoelectronic. This enabled us to use the same level of approximation basis set and active space for all the molecules. The computed NQCC's are used...

51V NMR Spectra, Oxovanadium, Nitrosylvanadium, Hydroxylamidovanadium The 51V NMR spectra are recorded for 3 dinuclear complexes {VO (ONR2 )2 O and 13 mononuclear vanadium (-f V) and (+III) chelate complexes of the general formula [VXYZ]Q, where X = 02-, NO"; Y = 02~, 022" , R2NO~; and Z = picolinate-(pic), dipicolinate2(dipic), nitrilo-tri(2-propanolate)3_, and o-phenanthroline (phen). Shieldi...

A method is described for measuring absorbed electromagnetic energy radiated from cell phone antennae into ex vivo brain tissue. NMR images the 3D thermal dynamics inside ex vivo bovine brain tissue and equivalent gel under exposure to power and irradiation time-varying radio frequency (RF) fields. The absorbed RF energy in brain tissue converts into Joule heat and affects the nuclear magnetic ...