DOI | Resolve DOI: https://doi.org/10.1021/bk-2006-0930.ch017 |
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Author | Search for: Lonescu, Andrei; Search for: Wang, Lijie1; Search for: Zgierski, Marek Z.1; Search for: Nukada, Tomoo; Search for: Whitfield, Dennis M.2 |
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Affiliation | - National Research Council of Canada. NRC Steacie Institute for Molecular Sciences
- National Research Council of Canada
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Format | Text, Book Chapter |
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Abstract | Analysis of two of the stable conformations (B0 and B1) of a number of differently configured glycopyranosyl oxacarbenium ions by Density Functional Theory (DFT)calculations found two unexpected phenomena. Firstly, a marked preference for O-2 to be pseudo-equatorial that most dramatically leads to the B1 conformation of D-gluco configured cations taking a 5S1 conformation. The second phenomenon is that the H-2-C-2-O-2-CH3 torsion angle is found to prefer syn conformations over anti conformations by more than 10 kJ mol-1. Preliminary analysis of these two effects by examining the geometric consequences, the LUMO's and by Natural Bond Order (NBO) analysis are presented. |
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Publication date | 2006-03-09 |
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Publisher | American Chemical Society |
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In | |
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Series | |
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Language | English |
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Peer reviewed | Yes |
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NRC number | LONESCU2005 |
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Export citation | Export as RIS |
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Report a correction | Report a correction (opens in a new tab) |
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Record identifier | c5117b23-d401-4bdf-a965-0e34be27a9ec |
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Record created | 2009-07-10 |
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Record modified | 2020-06-16 |
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