## Raman spectra of St tnns-stilbcnc and its deutcrotcd nnalogucs were obscrvcd. Assignments of the three olcfinic vihrations have been made on the basis of the isotopic Crcquency shifts. The St Raman spectrn arc intcrpretcd according to the newly cstablishcd vibrational assignments, which arc dif
Theoretical study of the force field and vibrational assignments of acetamide and deuterated analogues
β Scribed by Yoshiyuki Hase
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 803 KB
- Volume
- 51
- Category
- Article
- ISSN
- 1386-1425
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The optimized geometries, complete harmonic force fields, and infrared ## Ε½ . intensities of isocytosine tautomers, amino-hydroxy and amino-oxoN 1 H, were calculated at the ab initio HartreeαFock level using the 6-31G\* basis set. The theoretical force fields were scaled by empirical scale factor
Molecular structure and vibrational frequencies of benzoylacetone (BA) have been investigated by means of density functional theory (DFT) calculations. In addition, the geometry of the cis-and trans-enol conformers were also optimized at MP2/6-31G\*\* level of theory. The results were compared with