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
Far-infrared spectra of N-methylacetamide and related compounds and hydrogen-bond force constants
β Scribed by Koichi Itoh; Takehiko Shimanouchi
- Publisher
- Wiley (John Wiley & Sons)
- Year
- 1967
- Tongue
- English
- Weight
- 443 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0006-3525
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β¦ Synopsis
Far-infrared spectra of N-methylacetamide and other monosubstituted amides were measured in the liquid state in the region from 250 to 60 cm. -I. Bands characteristic of the molecules with a peptide bond were found and assigned to the hydrogen-bond vibration and the C--N torsional vibration. Far-infrared and Raman spectra of crystalline N-methylacetamide were measured. The normal coordinate treatment for the low-temperature modification of crystalline N-methylacetamide was made. A reasonable set of force constants can explain all the spectra and their change due to the modification transition.
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## Abstract Although the two hydroxyl groups in 1,2βdiols interact as evidenced by NMR and IR spectroscopic shifts, electron density topological analysis has shown a bond critical point (BCP) and atomic bond path to be absent (Klein, R. A.; J Comp Chem 2002, 23, 585β599; J Am Chem Soc 2002, 124, 13
## Abstract **Symbiosis:** Farβinfrared spectra can be used to check the quality of force fields for molecular dynamics simulations of ionic liquids. On the other hand, MD simulations can explain the molecular basis of measured properties for this new liquid material (see picture).magnified image
The UV-visible (350-900 nm), infrared and Raman (30-800 cm -1 ) spectra of a new transition metal thiophosphate solid compound, (PPh 4 ) 3 [(NiPS 4 ) 3 ], were analyzed using powder samples. Electronic transitions of the 1 F 2 β ## 1 A 1 type originating in the (PS 4 ) 3-groups were detected from