Calculation of NMR observables from computed conformers as a tool of structure verification. Confirmation of the stereochemistry of trans-methyl 2,3-dimethyl-5-methoxy-2-cyclohexene-1-carboxylate
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| Published in: | Journal of organic chemistry Vol. 58; no. 6; pp. 1400 - 1406 |
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| Main Authors: | , , |
| Format: | Journal Article |
| Language: | English |
| Published: |
Washington, DC
American Chemical Society
01-03-1993
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| Online Access: | Get full text |
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| Author | Aakermark, Bjoern Norrby, Per Ola Martin, Jeffrey T |
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| Author_xml | – sequence: 1 givenname: Jeffrey T surname: Martin fullname: Martin, Jeffrey T – sequence: 2 givenname: Per Ola surname: Norrby fullname: Norrby, Per Ola – sequence: 3 givenname: Bjoern surname: Aakermark fullname: Aakermark, Bjoern |
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| Copyright | 1993 INIST-CNRS |
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| DOI | 10.1021/jo00058a020 |
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| EndPage | 1406 |
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| Issue | 6 |
| Keywords | Unsaturated cyclic compound Overhauser effect Theoretical study Coupling constant Stereochemistry Energy MNDO method Force field method Carboxylate LS coupling Molecular constant NMR spectrum Conformational equilibrium AM1 method Organic compounds Conformation |
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| SubjectTerms | Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics |
| Title | Calculation of NMR observables from computed conformers as a tool of structure verification. Confirmation of the stereochemistry of trans-methyl 2,3-dimethyl-5-methoxy-2-cyclohexene-1-carboxylate |
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