✦ LIBER ✦

Stable conformations of CH3CH2OCH2CH2OH: A comparison of theoretical methods

✍ Scribed by Brian T. Luke

Publisher: John Wiley and Sons
Year: 1994
Tongue: English
Weight: 697 KB
Volume: 15
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540151013

No coin nor oath required. For personal study only.

✦ Synopsis

This article presents the results of an extensive examination of the stable conformations of CH,CH,OCH,CH,OH at various levels of theory. In particular, 41 initial conformations are optimized using the MM2 force field in BIGSTRN-3; the MIND0/3, MNDO, and AM1 Hamiltonians in AMPAC 2.2; the PM3 Hamiltonian in MOPAC 7.0; and at the HF/STO-3G and HF/3-21G levels using Gaussian 92. The optimized HF/3-21G structures are reoptimized at the HF/6-31G(d) level, and the unique structures are optimized again at the MP2 = FULL/6-31G(d) level. In addition, single-point MP2/6-31G(d) calculations are performed using the HF/6-31G( d) geometries. The goal is to determine the relative accuracy of each method and discuss their strengths and weaknesses.

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