Accession Number : AD1024388


Title :   Computer Code for Interpreting 13C NMR Relaxation Measurements with Specific Models of Molecular Motion: The Rigid Isotropic and Symmetric Top Rotor Models and the Flexible Symmetric Top Rotor Model


Descriptive Note : Technical Report,01 Oct 2013,30 Jun 2016


Corporate Author : ARMY EDGEWOOD CHEMICAL BIOLOGICAL CENTER APG MD ABERDEEN PROVING GROUND United States


Personal Author(s) : Henderson,Terry J


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/1024388.pdf


Report Date : 01 Jan 2017


Pagination or Media Count : 38


Abstract : Carbon-13 nuclear magnetic resonance (13C NMR) spectroscopy is a powerful technique for investigating the motional behavior of molecules in solution. Such investigations commonly include the interpretation of 13C relaxation measurements with specific models of molecular motion. This report describes the fundamental theory and selected results from mathematical modeling programs for three such models, the rigid isotropic and rigid symmetric top rotor models and the flexible symmetric top rotor model, which all have been adopted for interpreting 13C NMR spin-lattice relaxation time (T1), spin-spin relaxation time (T2), and nuclear Overhauser enhancement factor (C) measurements. The results for the rigid isotropic rotor illustrate the general behavior of T1, T2, and C as a function of rotational correlation time (c). Results for different magnetic field strengths are included to show the dependence of the relaxation values on field strength. The symmetric top rotor results illustrate how the models two correlation times and the orientational dependence of the 13C1H relaxation vector with the symmetric top major axis affect relaxation behavior. Finally, the results of the flexible symmetric top rotor model are presented to reveal how progressively adding internal motion into a symmetric top rotor molecule diminishes this orientational dependence.


Descriptors :   nuclear magnetic resonance , Molecular dynamics , spectroscopy


Subject Categories : Organic Chemistry
      Physical Chemistry
      Atomic and Molecular Physics and Spectroscopy


Distribution Statement : APPROVED FOR PUBLIC RELEASE