Vibrational spectra of cyclopropyl cyanide and cyclopropyl cyanide-α-d1
✍ Scribed by P. M. Green; C. J. Wurrey; R. Krishnamoorthi; Y. Y. Yeh
- Publisher
- John Wiley and Sons
- Year
- 1986
- Tongue
- English
- Weight
- 676 KB
- Volume
- 17
- Category
- Article
- ISSN
- 0377-0486
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## Abstract A convenient method for the synthesis of cyclopropyl cyanide‐2,2‐d~2~ has been elaborated. Reduction of methyl 3‐cyanopropionate with lithium borodeuteride followed by reaction of the resulting alcohol with triphenylphosphine and carbon tetrachloride gave 4‐chlorobutyronitrile‐4,4‐d~2~.
Optimized geometries and complete, scaled quadratic force fields of HCOCN and HCSCN have been determined at different theoretical levels (HF/4-21, HF/6-3lG\*\*; geometries also at MP2/6-3lG\*\* and MP2/6-31 lG\*\*). Frequencies calculated from the force fields confirm, with one exception, the assign