ISSN:
0887-6266
Keywords:
quantum chemistry
;
CNDO/2
;
oligomethylene
;
polyethylene
;
melting point
;
Chemistry
;
Polymer and Materials Science
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Physics
Notes:
Quantitative structure-property relationships (QSPR) between the melting points of oligomethylenes and quantum chemical data calculated by the semiempirical method CNDO/2 were investigated. A linear relationship between the average net charges of hydrogen and carbon atoms in the molecules and the melting points could be established, achieving good fit as well as predictability. Further, the relation between the net charges and the chain length was evaluated. The evaluated net charges of polyethylene lead to a calculated melting point of 141.4°C (experimental: 141.4°C). © 1996 John Wiley & Sons, Inc.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
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