Molecular mechanics calculations of epoxides. Extension of the MM2 force field
Alliger's MM2 force field has been extended to include epoxides. Structural parameters were obtained by determining values that gave best agreement between the calculated and microwave structures of oxirane and 2-methyloxirane. The parameters were then tested with a series of additional epoxide...
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| Published in: | Journal of organic chemistry Vol. 54; no. 21; pp. 5032 - 5035 |
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| Main Authors: | , |
| Format: | Journal Article |
| Language: | English |
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United States
American Chemical Society
01-10-1989
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| Abstract | Alliger's MM2 force field has been extended to include epoxides. Structural parameters were obtained by determining values that gave best agreement between the calculated and microwave structures of oxirane and 2-methyloxirane. The parameters were then tested with a series of additional epoxides for which previously reported structures had been determined by microwave spectroscopy and x-ray crystallography. Good agreement was found in the comparison of calculated and experimental structures. Calculated heats of formation show qualitatively good agreement for the limited number of available values in the literature. |
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| AbstractList | Alliger's MM2 force field has been extended to include epoxides. Structural parameters were obtained by determining values that gave best agreement between the calculated and microwave structures of oxirane and 2-methyloxirane. The parameters were then tested with a series of additional epoxides for which previously reported structures had been determined by microwave spectroscopy and x-ray crystallography. Good agreement was found in the comparison of calculated and experimental structures. Calculated heats of formation show qualitatively good agreement for the limited number of available values in the literature. |
| Author | Raber, Douglas J Podlogar, Brent L |
| Author_xml | – sequence: 1 givenname: Brent L surname: Podlogar fullname: Podlogar, Brent L – sequence: 2 givenname: Douglas J surname: Raber fullname: Raber, Douglas J |
| BackLink | https://www.osti.gov/biblio/7156355$$D View this record in Osti.gov |
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| Snippet | Alliger's MM2 force field has been extended to include epoxides. Structural parameters were obtained by determining values that gave best agreement between the... |
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| StartPage | 5032 |
| SubjectTerms | 400201 - Chemical & Physicochemical Properties CALCULATION METHODS DATA DATA ANALYSIS EPOXIDES INFORMATION INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY MATHEMATICAL MODELS MOLECULAR MODELS NUMERICAL DATA ORGANIC COMPOUNDS ORGANIC OXYGEN COMPOUNDS STRUCTURAL MODELS THEORETICAL DATA |
| Title | Molecular mechanics calculations of epoxides. Extension of the MM2 force field |
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