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AB initio study of the internal rotation in 2-furancarboxaldehyde

✍ Scribed by Carlo Petrongolo

Publisher: Elsevier Science
Year: 1976
Tongue: English
Weight: 389 KB
Volume: 42
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(76)80665-3

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✦ Synopsis

Minimal basis se: SCF calculations have been carried out on 2-furancarboxaldehyde (furfural). The internal-rotation equilibrium in the vapour phase and in various solvents has been investigated with a satisfactory agreement with the experimental results.

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