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Use of molecular orbital theory potential energy surfaces in determining polymer conformations. I. Poly(ethylene terephthalate)

 

作者: L.M. Loew,   E. Sacher,  

 

期刊: Journal of Macromolecular Science, Part B  （Taylor Available online 1978）
卷期: Volume 15, issue 4  

页码: 619-634

 

ISSN:0022-2348

 

年代: 1978

 

DOI:10.1080/00222347808212277

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

Quantum-mechanically derived potential energy surfaces, employing reasonable monomeric models, are used to explore both the phenylene/carboxylate and ethylenic linkage conformations in poly(ethylene terephthalate). The predictions are consistent with what is found experimentally and help in understanding the conformational changes which occur on commercial orientation.

 

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