Abstract
The novel generalized correlation of the nuclear spin‐spin coupling constants with the atomic hybrids and net charges was employed to give two new relationships for calculating the carbon‐nitrogen coupling constants by use of the maximum bond order hybrid orbital (MBOHO) procedure together with the simple CNDO/2 calculation. The calculated coupling constants of carbon‐nitrogen single and triple bonds are all in good agreement with the experimental data, which shows that the new relationships obtained are satisfactory for calculation of carbonnitrogen coupling constants.
Original language | English |
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Pages (from-to) | 249-251 |
Number of pages | 3 |
Journal | Magnetic Resonance in Chemistry |
Volume | 33 |
Issue number | 4 |
DOIs | |
State | Published - Apr 1995 |
Keywords
- NMR
- carbon‐nitrogen coupling
- maximum bond order hybrid orbital
- net atomic charge
- nuclear spin coupling constants
ASJC Scopus subject areas
- Chemistry (all)
- Materials Science (all)