Ducati, Lucas C.
Total Authors: 4
 SUNY Buffalo, Dept Chem, Buffalo, NY 14260 - USA
 Univ Sao Paulo, Inst Chem, Dept Fundamental Chem, Ave Prof Lineu Prestes 748, BR-05508000 Sao Paulo, SP - Brazil
Total Affiliations: 2
JOURNAL OF CHEMICAL THEORY AND COMPUTATION;
Web of Science Citations:
Quadrupolar NMR spin relaxation rates and corresponding line widths were computed for the quadrupolar nucleus N-14 for neat acetonitrile as well as for 1-methyl-1,3-imidazole and 1-methyl-1,3,4-triazole in different solvents. Molecular dynamics (MD) was performed with forces from the Kohn-Sham (KS) theory (ab initio MD) and force-field molecular mechanics (classical MD), followed by KS electric field gradient (EFG) calculations. For acetonitrile the agreement of the N-14 line width with experiment is very good. Relative line widths for the azole nitrogens are improved over simpler approximations used previously in conjunction with single-point calculations at the multiconfigurational self-consistent field level. Overall, the NMR line widths are computed within a factor of 2 of the experimental values, giving access to reasonable estimates both of the dynamic EFG variance in the solvated systems as well as the associated correlation times that determine the relaxation rates. (AU)