<sup>31</sup>P spin–lattice and singlet order relaxation mechanisms in pyrophosphate studied by isotopic substitution, field shuttling NMR, and molecular dynamics simulation
David E. Korenchan, Jiaqi Lu, Mohamed Sabba, Laurynas Dagys, Lynda J. Brown, Malcolm H. Levitt, Alexej Jerschow
Abstract
entities around the bridging P-O bonds, and is treated by a combination of MD simulations and quantum chemistry calculations. Spin-lattice relaxation was predicted well without adjustable parameters, and for SO relaxation one parameter was extracted from the comparison between experiment and computation (a correlation coefficient between the rotational motion of the groups).
Topics & Concepts
ChemistryIntermolecular forceSpin–lattice relaxationRelaxation (psychology)Singlet stateMolecular dynamicsChemical physicsMoleculeAnisotropyComputational chemistryMolecular physicsPhysicsProtonAtomic physicsExcited stateQuantum mechanicsOrganic chemistryPsychologySocial psychologyAdvanced NMR Techniques and ApplicationsElectron Spin Resonance StudiesAdvanced MRI Techniques and Applications