Infrared spectra and structure of phenylacetonitrile and of its carbanion: an ab initio force field treatment
β Scribed by I.G Binev; J.A Tsenov; E.A Velcheva; I.N Juchnovski
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 572 KB
- Volume
- 344
- Category
- Article
- ISSN
- 0022-2860
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The equhbnum geometry and vtbrattonal frequenctes oicubanc have been studled with xcur~tc ab mmo SCT cslculatlons The cxkuhtions confum the cutuc symmetry oithc molecule, and the computed bond dlstanccsRCC = J.j70 A, RCH = 1081 A compac well wtth e\pertmcnt lntensttics and depolartzatton IXIOS have
## Abstract We have studied the gaseous and solid phases of urea using both quantum mechanics calculation and force field simulation methods. Our __ab initio__ calculations confirmed experimental observations that urea structure is planar in the crystal, but nonplanar in the gas phase. Based on ele