β Scribed by Martin D Beer; Roger Grinter
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract A generalized relationship to describe bond coupling constants is introduced. This expression includes the contributions for hybrid orbitals and the net atomic charges. The resulting expression provides an excellent description of directly bonded Cο£ΏH coupling constants. This equation is
Ab initio SCF and Cl calculations of the orbital diama:gwtic contribution to nuclear spin-spin coupling constants ha\c been performed for a series of moicculcs containinp multiple bonds. A striking feature of the results is the prediction of consistently large contributions to vicinal (trans) and gc
## Abstract Finite perturbation calculations using CNDO/2 wave functions are presented for the determination of ^31^Pο£Ώ^13^C and ^31^Pο£Ώ^1^H couplings. The calculations were carried out on 46 molecules and a comparison with experimental values is given. The groups of compounds considered were phospho
Theoretical calculations performed using the coupled Hartree-Fock perturbation theory (CHFPT) show that the MNDO approximation is superior to INDO and MIND03 in computing nuclear spin coupling constants between directly bonded carbon and hydrogen in polysubstituted methanes, HCXYZ. The CHFPT-MNDO pr