The Structure and Thermodynamics of Hydrogen Bonding Interactions of OCN- with Methanol, Formamide, and N-methylformamide
β Scribed by Schultz, Philip W.; Leroi, George E.; Popov, Alexander I.
- Book ID
- 127265477
- Publisher
- American Chemical Society
- Year
- 1995
- Tongue
- English
- Weight
- 990 KB
- Volume
- 117
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
Relationship between intermolecular hydrogen bonding and features in ## Ε½ . Ε½ . the low-wave-number infrared IR and Raman spectra of liquid formamide FA , Ε½ . Ε½ . N-methylformamide NMF , and N-methylacetamide NMA is studied by performing ab initio molecular orbital calculations on clusters of the
## Abstract A scheme is proposed in this article to predict the cooperativity in hydrogen bond chains of formamides, acetamides, and __N__βmethylformamides. The parameters needed in the scheme are derived from fitting to the hydrogen bonding energies of MP2/6β31+G\*\* with basis set superposition e
The hydrogen bonding of 1:1 complexes formed between formamide and methanol has been investigated using DFT and MP2 methods at varied basis set levels from 6-31g to 6-31++g(2d, 2p). Five reasonable geometries are considered with the global minimum being a cyclic double-hydrogen bonded structure. The