Flexible Molecules with Defined Shape, VIII. Model Studies and Predictions for the Conformational Behavior of 2,4,6,n-Polymethylated Alkane Derivatives

✍ Scribed by Hoffmann, Reinhard W. ;Göttlich, Richard

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 967 KB
• Volume: 1997
• Category: Article
• ISSN: 0947-3440
• DOI: 10.1002/jlac.199719971012

✦ Synopsis

Abstract

Conformer equilibria of compounds having a single (6–8) or two (15–17) neighbouring dimethylpentane backbone segments have been studied. As in 2,4‐dimethylpentane, a biconformational situation prevails in each segment. The position of the local conformer equilibria were estimated from vicinal ^3^J~H,H~ coupling constants between hydrogen atoms along the backbone. The position of the conformer equilibria were also calculated with the MM3* force field in good agreement with the experimental findings. A simple estimate of the position of the local conformer equilibria based on counting the number of the low energy diamond lattice type conformers available was used to discuss the conformer situation in molecules 18 and 19 possessing three adjacent dimethylpentane segments. The results were used to interprete the conformational behaviour of the more complex trimethoxyhexamethylpentadecene 2.