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Geometrical changes during the internal rotation in ethane

✍ Scribed by H.J. Monkhorst

Publisher: Elsevier Science
Year: 1969
Tongue: English
Weight: 362 KB
Volume: 3
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(69)80232-0

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Comments on “geometrical changes during

Comments on “geometrical changes during the internal rotation in ethane”

✍ A. Veillard 📂 Article 📅 1969 🏛 Elsevier Science 🌐 English ⚖ 170 KB

In an article by H. J. Monkhorst in a previous issue of this journal it is stated that the predominant geometrical change during the internal rotation in ethane is a stretching of the CC bond and that the rotation barrier presumah!y originates from the central bond only. These statements appear eith

Asymmetry in methyl group of ethane duri

Asymmetry in methyl group of ethane during internal rotation:Ab initio study

✍ Mastryukov, Vladimir S.; Samdal, Svein 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 164 KB 👁 2 views

Computational studies of the minimum energy pathway for internal rotation of a methyl group are often made by constraining one dihedral angle at a sequence of values and optimizing all other parameters. When this is done, the methyl group adopts an asymmetric configuration at intermediate values of

A study of the ethane internal rotation

A study of the ethane internal rotation barrier

✍ Philip A. Christiansen; William E. Palke 📂 Article 📅 1975 🏛 Elsevier Science 🌐 English ⚖ 565 KB

In an effort to deduce the source of the.cttine internalrotation barrier, we have investigated the contributions of exchange energy and orthogonzlity: ti4io effects that are required by the Pauli principle. Fully ~tisymm~~~e~, ~partially antisymmctrizcd and non-anti;:?nmetrized optimized orbital pro

Distortional effects on the ethane inter

Distortional effects on the ethane internal rotation barrier and rotation barriers in borazane and methylsilane

✍ A. Veillard 📂 Article 📅 1969 🏛 Elsevier Science 🌐 English ⚖ 326 KB

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 m

Ultrasonic relaxation and internal rotat

Ultrasonic relaxation and internal rotation in substituted ethanes

✍ E. Wyn-Jones 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 717 KB

Calculations of the barrier to internal

Calculations of the barrier to internal rotation in ethyl flouride: A comparison with ethane

✍ William E. Palke 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 406 KB

Sasis sets. Minimum basis set calculations predict the barrier in ethyl fluoride to be 0.5 kcd/mole smaller than the ethzne barrier. Extended basjs set cdcufations give barriers of 3.4 and 3.3 kcal/mole for ethyl fluoride and ethane. These results are in better ;igrecment with the espcrimcntal value