Polycyclic aromatic hydrocarbons (PAHs) are a class of compounds consisting of more than twobenzene rings fused in a linear, angular, or clustered arrangement and do not contain hetero atomsor carry subsistent. PAHs originate from various sources. They are primarily formed byincomplete combustion of carbon-containing fuels such as wood, coal, diesel, fat, or tobacco. Thepresent study reports an...

An efficient method for the calculation of nuclear magnetic resonance (NMR) shielding tensors is presented, which treats electron correlation at the level of second-order Mo̸ller-Plesset perturbation theory. It uses spatially localized functions to span occupied and virtual molecular orbital spaces, respectively, which are expanded in a basis of gauge including atomic orbitals (GIAOs or London a...

Solvent modeling became a standard part of first principles computations of molecular properties. However, a universal solvent approach is particularly difficult for the nuclear magnetic resonance (NMR) shielding and spin-spin coupling constants that in part result from collective delocalized properties of the solute and the environment. In this work, bulk and specific solvent effects are discu...

We report the observation of a new decoupling-induced recoupling phenomenon in multiple-quantum magic-angle-spinŽ . ning MQMAS NMR spectra of half-integer quadrupolar nuclei. The origin of the effect is identical to the second-order Ž . recoupling between dipolar and anisotropic chemical shielding interactions under continuous-wave CW spin decoupling, w Ž . x which is first observed by Ernst et...

Solid-state (95)Mo nuclear magnetic resonance (NMR) properties of molybdenum hexacarbonyl have been computed using density functional theory (DFT) based methods. Both quadrupolar coupling and chemical shift parameters were evaluated and compared with parameters of high precision determined using single-crystal (95)Mo NMR experiments. Within a molecular approach, the effects of major computation...

Differences in nuclear isotropic magnetic shieldings give rise to the chemical shifts measured in NMR experiments. In contrast to existing NMR experimental techniques, quantum chemical methods are capable of calculating isotropic magnetic shieldings not just at nuclei, but also at any point in the space surrounding a molecule. Using s-trans-1,3-butadiene, ethane, ethene, and ethyne as examples,...

Title of dissertation: TENSOR COMPLETION FOR MULTIDIMENSIONAL INVERSE PROBLEMS WITH APPLICATIONS TO MAGNETIC RESONANCE RELAXOMETRY Ariel Hafftka, Doctor of Philosophy, 2016 Dissertation directed by: Professor Wojciech Czaja Department of Mathematics This thesis deals with tensor completion for the solution of multidimensional inverse problems. We study the problem of reconstructing an approxima...

Solid-state Mo nuclear magnetic resonance (NMR) properties of molybdenum hexacarbonyl have been computed using density functional theory (DFT) based methods. Both quadrupolar coupling and chemical shift parameters were evaluated and compared with parameters of high precision determined using single-crystal Mo NMR experiments. Within a molecular approach, the effects of major computational param...

Tetrahedrally coordinated copper(I) complexes C11L4X have been synthesized, L being P(OR)3, PR3 or P(R)n(OR)3-n, and X being a non-coordinating anion such as Perchlorate or tetrafluoroborate. Depending on the nature of the bound phosphorus ligand the Cu(I) complexes give well resolved 63Cu NMR spectra including a quintet signal due to spin-spin coupling between 63Cu and 31P. The 63Cu NMR spectr...

Due to sensitivity problems, (25)Mg remains a largely under-explored nucleus in solid state NMR spectroscopy. In this work at an ultrahigh magnetic field of 21.1 T, we have studied at natural abundance the (25)Mg solid state (SS) NMR spectra for a number of previously unreported magnesium compounds with known crystal structures. Some previously reported compounds have been revisited to clarify ...