Quantum chemical study of the effect of complexation on the acetonitrile→amindine transformation
✍ Scribed by N. S. Panina; Yu. N. Kukushkin
- Book ID
- 110572496
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1996
- Tongue
- English
- Weight
- 315 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0022-4766
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📜 SIMILAR VOLUMES
The results of an ab initio quantum chemical study, carried out largely at the MP2 level of theory, are reported for the trimethylamine-hydrogen chloride complex. The resulting geometry, harmonic frequencies and properties such as dipole moment and electric field gradients at the Cl and N nuclei are
A typi4 "chelate" effect is demonstrated by means of all-electron nb initio LCGO SCF c&xlations on the [Li(HCONHt)z ]+complcs in different geometrical arrangements. Energetic factors and the electronic structure of the compltxes are discussed. showing the chclate effect to be connected with striking