A Computational Investigation of the Molecular Geometry and Rotational Barriers in Ethylmethyl Ether

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Article on a computational investigation of the molecular geometry and rotational barriers in ethyl methyl ether.

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20 p.

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Stanton, C. L.; Marshall, Paul & Schwartz, Martin December 1, 1993.

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Article on a computational investigation of the molecular geometry and rotational barriers in ethyl methyl ether.

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20 p.

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Abstract: Ab initio (HF/6-31G(d) and MP2/6-31G(d)) and semiempirical (AM1 and PM3) molecular orbital methods were used to investigate the two equilibrium and the two transition-state conformations on the rotational potential surface of ethyl methyl ether. All levels of theory gave geometries and frequencies in accordance with experimental values. Ab initio relative energies ΔH0 agreed with experiment to within about 0.4 kcal mol−1, except for the gauche-gauche isomerization barrier, for which the error is about 3 kcal mol−1. There is little improvement at the MP2/6–311 +G(3df,2p) level of theory. Semiempirical ΔH0 values are no more accurate overall, but show more systematic deviations from experiment, which arise from an underestimation of the stability of the trans conformer.

This is the accepted manuscript version of the article. Reprinted with permission from Elsevier Science Ltd., all rights reserved. The final definitive version is available here: http://www.sciencedirect.com/science/article/pii/016612809387052F

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  • Journal of Molecular Structure: THEOCHEM, 1993, Amsterdam: Elsevier Science Ltd., pp. 215-223

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  • Publication Title: Journal of Molecular Structure: THEOCHEM
  • Volume: 288
  • Issue: 3
  • Page Start: 215
  • Page End: 223
  • Peer Reviewed: Yes

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  • December 1, 1993

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  • Oct. 2, 2015, 9:40 a.m.

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Stanton, C. L.; Marshall, Paul & Schwartz, Martin. A Computational Investigation of the Molecular Geometry and Rotational Barriers in Ethylmethyl Ether, article, December 1, 1993; [Amsterdam, Netherlands]. (digital.library.unt.edu/ark:/67531/metadc725788/: accessed November 18, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.