JHH Spin-Spin Coupling Constants

نویسنده

  • Martin Grayson
چکیده

Some calculations of the electric field derivative of the spin-spin coupling constant on molecules in the series CH3F, CH3Cl, CH3Br, CH3I, CH4, CH3Li, CH3Na and CH3K have been presented. The data is broken down into the 4 terms of the Ramsey theory: Fermi contact (FC); diamagnetic spin-orbit (DSO); paramagnetic spinorbit (PSO) and spin-dipolar (SD). The FC term is seen to dominate all the calculated Js and their derivatives presented here. The situation where the FC term does not dominate in other molecules is discussed as a contrast.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

NMR experiments for the sign determination of homonuclear scalar and residual dipolar couplings.

A modified version of the JHH-TOCSY experiment, 'signed COSY', is presented that allows the determination of the sign of residual dipolar 1H-1H coupling constants with respect to the sign of one-bond 1H-X coupling constants in linear three-spin systems X-1H-1H, where X = 13C or 15N. In contrast to the original JHH-TOCSY experiments, the signs of J(HH) couplings may be determined for CH2-CH2 moi...

متن کامل

Theoretical study of - stacking interactions in substituted-coronene||cyclooctatetraene complexes: A system without direct electrostatic effects of substituents

Stability of the ;-; stacking interactions in the substituted-coronene||cyclooctatetraene complexes wasstudied using the computational quantum chemistry methods (where || denotes ;–; stackinginteraction, and substituted-coronene is coronene which substituted with four similar X groups; X =OH, SH, H, F, CN, and NO). There are meaningful correlations between changes of geometricalparameters and t...

متن کامل

Erratum to: Impact of nucleic acid self-alignment in a strong magnetic field on the interpretation of indirect spin–spin interactions

Heteronuclear and homonuclear direct (D) and indirect (J) spin-spin interactions are important sources of structural information about nucleic acids (NAs). The Hamiltonians for the D and J interactions have the same functional form; thus, the experimentally measured apparent spin-spin coupling constant corresponds to a sum of J and D. In biomolecular NMR studies, it is commonly presumed that th...

متن کامل

The performance of hybrid density functional theory for the calculation of indirect nuclear spin-spin coupling constants in substituted hydrocarbons.

Density functional theory, in particular, with the Becke-3-parameter-Lee-Yang-Parr (B3LYP) hybrid functional, has been shown to be a promising method for the calculation of indirect nuclear spin-spin coupling constants. However, no systematic investigation has so far been undertaken to evaluate the capability of B3LYP to calculate these coupling constants accurately, taking properly into accoun...

متن کامل

Relativistic Computation of NMR Shieldings and Spin-spin Coupling Constants

2 Relativistic theory of NMR shieldings and spin-spin coupling constants 3 2.1 Relativity in quantum chemistry . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3 2.2 Nuclear shieldings and spin-spin couplings . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 2.3 Computational methods . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ....

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2003