Predicting the paramagnet-enhanced NMR relaxation of H2encapsulated in endofullerene nitroxides by density-functional theory calculations | Zendy

Federico Rastrelli | Zendy; Diego Frezzato | Zendy; Ronald G. Lawler | Zendy; Yongjun Li | Zendy; Nicholas J. Turro | Zendy; Alessandro Bagno | Zendy

Open Access

Predicting the paramagnet-enhanced NMR relaxation of H₂encapsulated in endofullerene nitroxides by density-functional theory calculations

Author(s) -

Federico Rastrelli,

Diego Frezzato,

Ronald G. Lawler,

Yongjun Li,

Nicholas J. Turro,

Alessandro Bagno

Publication year - 2013

Publication title -

philosophical transactions of the royal society a mathematical physical and engineering sciences

Language(s) - English

Resource type - Journals

eISSN - 1471-2962

pISSN - 1364-503X

DOI - 10.1098/rsta.2011.0634

Subject(s) - density functional theory , relaxation (psychology) , chemistry , hyperfine structure , fermi contact interaction , unpaired electron , tensor (intrinsic definition) , paramagnetism , computational chemistry , nuclear magnetic resonance , molecular physics , electron paramagnetic resonance , condensed matter physics , physics , atomic physics , mathematics , psychology , social psychology , pure mathematics

We have investigated the structure and nuclear\udmagnetic resonance (NMR) spectroscopic properties\udof some dihydrogen endofullerene nitroxides by\udmeans of density-functional theory (DFT) calculations.\udQuantum versus classical roto-translational dynamics\udof H2 have been characterized and compared.\udGeometrical parameters and hyperfine couplings\udcalculated by DFT have been input to the Solomon–\udBloembergen equations to predict the enhancement of\udthe NMR longitudinal relaxation of H2 due to coupling\udwith the unpaired electron. Estimating the\udrotational correlation time via computed molecular\udvolumes leads to a fair agreement with experiment for\udthe simplest derivative; the estimate is considerably\udimproved by recourse to the calculation of the\uddiffusion tensor. For the othermore flexible congeners,\udthe agreement is less good, which may be due to\udan insufficient sampling of the conformational space.\udIn all cases, relaxation by Fermi contact and Curie\udmechanisms is predicted to be negligible

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research