Conformational analysis of poly(ethylene oxide) oligomers: diglyme

✍ Scribed by Shridhar P. Gejji; Jörgen Tegenfeldt; Jan Lindgren

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 442 KB
• Volume: 226
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)00720-9

✦ Synopsis

The changes in energy of the diethylene oxide dimethylether H&(OCH2CH2)20CHJ, oligomer of poly(ethylene oxide), as a function of rotation around C-C and C-O bonds have been analyzed by ab initio calculations. For the highest level calculations, MP2/6-31+ +G#//HF/3-21 G a gauche conformation around a C-C bond is nearly equal in energy with the all trans conformer. The torsional potentials for the C-C and C-O bonds are presented. The activation energy for the chain motion of a crystalline poly(ethylene oxide) derived from the NMR experiments is 28 kJ/mol. This implies that rotation around more than one bond must be involved in the associated conformational change.