MM# Modeling of Aldopentose Pyranose Rings

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2002-01-01
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Dowd, Michael
Rockey, William
French, Alfred
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Chemical and Biological Engineering

The function of the Department of Chemical and Biological Engineering has been to prepare students for the study and application of chemistry in industry. This focus has included preparation for employment in various industries as well as the development, design, and operation of equipment and processes within industry.Through the CBE Department, Iowa State University is nationally recognized for its initiatives in bioinformatics, biomaterials, bioproducts, metabolic/tissue engineering, multiphase computational fluid dynamics, advanced polymeric materials and nanostructured materials.

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The Department of Chemical Engineering was founded in 1913 under the Department of Physics and Illuminating Engineering. From 1915 to 1931 it was jointly administered by the Divisions of Industrial Science and Engineering, and from 1931 onward it has been under the Division/College of Engineering. In 1928 it merged with Mining Engineering, and from 1973–1979 it merged with Nuclear Engineering. It became Chemical and Biological Engineering in 2005.

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1913 - present

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  • Department of Chemical Engineering (1913–1928)
  • Department of Chemical and Mining Engineering (1928–1957)
  • Department of Chemical Engineering (1957–1973, 1979–2005)
    • Department of Chemical and Biological Engineering (2005–present)

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Abstract

MM3 (version 1992, ϵ=3.0) was used to study the ring conformations of d-xylopyranose, d-lyxopyranose and d-arabinopyranose. The energy surfaces exhibit low-energy regions corresponding to chair and skew forms with high-energy barriers between these regions corresponding to envelope and half-chair forms. The lowest energy conformer is 4 C 1 for α- and β-xylopyranose and α- and β-lyxopyranose, and the lowest energy conformer is 1 C 4 for α- and β-arabinopyranose. Only α-lyxopyranose exhibits a secondary low-energy region (1 C 4) within 1 kcal/mol of its global minimum. Overall, the results are in good agreement with NMR and crystallographic results. For many of these molecules, skew conformations are found with relatively low energies (2.5 to 4 kcal/mol above lowest energy chair form). The 2 S O and 1 C 4conformers of crystalline benzoyl derivatives of xylopyranose are in secondary low-energy regions on the β-xylopyranose surface, within 3.8 kcal/mol of the global 4 C 1 minimum.

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This is a post-print of an article from Journal of Carbohydrate Chemistry, 21, no. 1–2 (2002): 11–25, doi: 10.1081/CAR-120003735.

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Tue Jan 01 00:00:00 UTC 2002
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