Sensitivity of monomer nuclear quadrupole coupling constants to hydrogen bond formation
β Scribed by Shi-yi Liu; Clifford E. Dykstra
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 549 KB
- Volume
- 115
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
Accurate coupled-cluster calculations reveal that when one of the C-H bonds in the methane molecule is stretched by a small amount from its equilibrium bond length (a) the carbon-proton spin-spin coupling constant involving the nuclei of the stretched bond changes by less than the carbon-proton coup
Nuclear quadrupole coupling constants, vs, for 17 chemical species are calculated. These are retroamide, N-hydroxamide, N-amino amide, thioamide, methylamine and complexes which amide generates with retroamide and other modified amides. The charge distributions around quadrupolar nuclei are most aff
## Abstract The natural hybrid orbitals of halogen atoms in various halogenβsubstituted alkanes and benzenes have been calculated by the FenskeβHall MO SCF method and natural hybrid orbital theory. Four consistent parameters __i, s, d__ and Ο are derived to describe the nuclear quadrupole coupling