Abstract
The ab initio maximum bond order hybrid orbital (MBOHO) procedure has been performed with an STO-3G basis set in order to study the correlativity between the ab initio MBOHO calculation results and the nuclear spin-spin coupling constants. The generalized relationship which involves the contributions of not only the hybrid orbitals, but also the net atomic charges has been applied with the calculated s-character of the MBOHOs including only the valence atomic orbitals and the net atomic charges to obtain concrete relationships for calculation of the nuclear spin-spin coupling constants of various CH, CC, CN and CF bonds. The coupling constants evaluated by use of these concrete relationships are in good agreement with the experimental data, which shows that the ab initio MBOHO procedure and the generalized relationship including also the net atomic charges are feasible for elucidating the nuclear spin-spin coupling constants between the directly bonded atoms.
| Original language | English |
|---|---|
| Pages (from-to) | 67-76 |
| Number of pages | 10 |
| Journal | Journal of Molecular Structure: THEOCHEM |
| Volume | 337 |
| Issue number | 1 |
| DOIs | |
| State | Published - Jul 10 1995 |
Bibliographical note
Funding Information:* The project is supported by the National Natural Science Foundation of China and the Excellent Young University Teacher’s Foundation of the State Education Commission of China. * Corresponding author at Radiation Laboratory, University of Notre Dame, IN 46556, USA.
ASJC Scopus subject areas
- Biochemistry
- Condensed Matter Physics
- Physical and Theoretical Chemistry