Application of multiplet structure deconvolution to extract scalar coupling constants from 1D nuclear magnetic resonance spectra

Refinement of Protein Tertiary Structure by Using Spin-Spin Coupling Constants from Nuclear Magnetic Resonance Measurements

NUCLEAR MAGNETIC RESONANCE STUDY OF THE STRUCTURE OF GLYOXALDIHYDRAZONE

Study of the nuclear magnetic resonance spectra of glyoxaldihydrazone in dimethylsulfoxide and deuterochlorofonn leads to the conclusion that this compound exists predominantly in non-chelate structure

Nuclear magnetic resonance spin–spin coupling constants from density functional theory: Problems and results

Our recently developed method for the calculation of indirect nuclear spin–spin coupling constants is studied in more detail. For the couplings between nuclei other than N, O, and F ~which have lone pairs! the method yields very reliable results. The results for J~Si–H! couplings are presented and their dependence on the basis set quality is analyzed. Also, J~H–H! and J~X–H! couplings ~X5C, Si,...

Nuclear magnetic resonance spin–spin coupling constants from coupled perturbed density functional theory

For the first time, a complete implementation of coupled perturbed density functional theory ~CPDFT! for the calculation of NMR spin–spin coupling constants ~SSCCs! with pure and hybrid DFT is presented. By applying this method to several hydrides, hydrocarbons, and molecules with multiple bonds, the performance of DFT for the calculation of SSCCs is analyzed in dependence of the XC functional ...

Rate constants determined by nuclear magnetic resonance.

Fast kinetic methods are used to measure reactions that take place in less time than required to mix the reagents manually and to measure the reaction by usual methods, like UV-visible spectrophotometry and fluorescence. The best known of them are rapid-mixing and relaxation methods, which are used for reactions with half-times in the millisecond and microsecond ranges, respectively. The picose...