Weak nuclear spin singlet relaxation mechanisms revealed by experiment and computation
Boris B. Kharkov, Xueyou Duan, Jyrki Rantaharju, Mohamed Sabba, Malcolm H. Levitt, James W. Canary, Alexej Jerschow
Abstract
-maleate in deuterated chloroform as solvent. The correspondence between experiment and simulations is achieved without adjustable parameters. These studies highlight the importance of considering unusual and difficult-to-control mechanisms, such as dipolar couplings to low-gamma solvent nuclei, and to residual paramagnetic species, which often can represent lifetime limiting factors. These results also point to the power of molecular dynamics simulations to provide insights into little-known NMR relaxation mechanisms.
Topics & Concepts
Singlet stateChemistryChemical physicsRelaxation (psychology)Magnetization transferDipoleMolecular dynamicsCIDNPSpectroscopyNuclear magnetic resonance spectroscopyPolarization (electrochemistry)Computational chemistryAtomic physicsPhysicsPhysical chemistryQuantum mechanicsRadiologySocial psychologyOrganic chemistryMagnetic resonance imagingPsychologyExcited stateMedicineAdvanced NMR Techniques and ApplicationsNMR spectroscopy and applicationsSolid-state spectroscopy and crystallography