𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Barrier to internal rotation in allene

✍ Scribed by Jean-Marie André; Marie-Claude André; Georges Leroy

Publisher
Elsevier Science
Year
1969
Tongue
English
Weight
304 KB
Volume
3
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

All electrons SCF-LCAO-MO computation for the barrier to internal rotation in allene is presented. The basis functions are contracted Gaussian orbitals. Theoretical results are discussed and related to available experimental data. In this work we report an all electron computation of the potential barrier to internal rotation for the allene molecule.

Allene is the second member of the cumulene series, C,H4, group of

📜 SIMILAR VOLUMES

Barrier to internal rotation in hydrogen
Barrier to internal rotation in hydrogen persulfide
✍ F. Grein 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 290 KB

Using a 4-31G Oasis set with polarization functions, the geometries of gauche-. cis-, and trans-HSSH were optimized. The gauche geometry agrees well with the experimental values. Calculated rotational bamers are 23.2 (29) kJ/mol [or trans. and 33.6 (42) kJ/mol for cis-HSSH. Both values are slightly

Barriers to internal rotation in propane
Barriers to internal rotation in propane
✍ James R. Hoyland 📂 Article 📅 1967 🏛 Elsevier Science 🌐 English ⚖ 176 KB

## Receivzj i August 1967 Ab initio calculations of barriers to internal rotation in propane are carried out by a bond orbital approach. The results are in fair agreement with experiment and indicate that the rotation of the two methyl groups is not independent.