Additive (p&wise) and nonadditive contributions to the rotnrion barrier in cthane arc esplicit!y evaluated with ah-initio calcularions based on two approsimate separations ol the clcctron-nucleus potcnlial. Nonadditivc cffccts beyond three-body xc seen 10 bc negligible, ;I result which un bc wry use
Distortional effects on the ethane internal rotation barrier and rotation barriers in borazane and methylsilane
β Scribed by A. Veillard
- Publisher
- Elsevier Science
- Year
- 1969
- Tongue
- English
- Weight
- 326 KB
- Volume
- 3
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Receised 7 February -969 Distortional effects on the barrier to L?p?nal rotation of ethane x-e investigated through ab tnttto calculations. yielding a theoretical barrier of 3.071 kcal/mole (experimental 2.928 kcal/mole). The com-Lwted barrier is 3.064 kcal/moIe ior borazane and 1.44 kcal/mole for methylsilane (experimental 1.71 &al/mole).
π SIMILAR VOLUMES
Microwave spectra of benzyl fluoride have been observed on a pulsed-jet Fourier transform microwave spectrometer in the range 4-25 GHz. Many of the rotational transitions display tunneling splittings from internal rotation between the phenyl and CH 2 F groups. Rotational and centrifugal distortion c
## Abstract The EPR spectra of aminopropynyl and aminocyanomethyl radicals were recorded in a variety of solvents with different dielectric constants. For the former radical the spectra showed exchange broadening due to restricted rotation about the H~2~Nο£ΏCΛ bond. Arrhenius parameters for the bond