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Conformational analysis of n-alkanes using density functional theory. Comparison with ab initio calculations

✍ Scribed by Seiji Tsuzuki; Tadafumi Uchimaru; Kazutoshi Tanabe

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 269 KB
Volume: 246
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)01081-j

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✦ Synopsis

Relative conformational energies of n-butane, n-pentane and n-hexane were calculated by the DFT method (Becke's exchange and Lee, Yang and Parr's correlation functionals) with the 6-31G * basis set. The calculated energies were compared with experimental values and ab initio calculations. The DFr relative conformational energies agree better with the MP4 energies and experimental values than the HF energies.

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