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Conformational stability of poly(trimethylene oxide) by the CNDO/2 calculations

✍ Scribed by Masaru Ohsaku; Takeshi Izuoka; Hiromu Murata; Akira Imamura

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
246 KB
Volume
22
Category
Article
ISSN
0032-3861

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πŸ“œ SIMILAR VOLUMES

CNDO/2 quantum-mechanical calculations o
CNDO/2 quantum-mechanical calculations of the conformational flexibility of the diketopiperazine skeleton
✍ Jerzy Ciarkowski πŸ“‚ Article πŸ“… 1984 πŸ› Wiley (John Wiley & Sons) 🌐 English βš– 549 KB

Eight conformers typical of diketopiperazine (DKP) ring folding were chosen for analysis. Conf~ormational energy calculations were carried out using the semiempirical quantummechanical CNDOI:! method. The results obtained confirm considerable flexibility of'the IIKP skeleton. As the degree of' fold