Studies of hydrogen bonding: Part XXIX. An experimental and theoretical approach to the structure of nitriles and of hydrogen-bonded complexes with phenol
β Scribed by Thor Gramstad; Kjell Tjessem
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 821 KB
- Volume
- 41
- Category
- Article
- ISSN
- 0022-2860
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π SIMILAR VOLUMES
Ab initio calculations have been carried out on diacetylene-HF complexes both at the SCF and second-order Moller-Plesset level using a 6-31 + + G(d, p) basis set to determine the structures and association energies of the various possible forms of the complexes. The non-symmetric ~r complex has been
## Abstract __The lithiumβ and hydrogenβbonded complex of HLiο£ΏNCHο£ΏNCH is studied with ab initio calculations. The optimized structure, vibrational frequencies, and binding energy are calculated at the MP2 level with 6β311++G(2d,2p) basis set. The interplay between lithium bonding and hydrogen bondi
to proton transfer, even though they are isoelectronic systems.