Molecular Mechanics (MM4) Studies on Unusually Long Carbon–Carbon Bond Distances in Hydrocarbons
| Autor: | Jenn-Huei Lii, Norman L. Allinger, Henry F. Schaefer |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
chemistry.chemical_classification
010304 chemical physics Chemistry Bond 010402 general chemistry 01 natural sciences Molecular mechanics Force field (chemistry) 0104 chemical sciences Computer Science Applications Bond length Carbon–carbon bond Computational chemistry Chemical physics 0103 physical sciences Single bond Molecule Physical and Theoretical Chemistry |
| Zdroj: | Journal of Chemical Theory and Computation. 12:2774-2778 |
| ISSN: | 1549-9626 1549-9618 |
| DOI: | 10.1021/acs.jctc.5b00926 |
| Popis: | The carbon-carbon single bond is of central importance in organic chemistry. When the molecular mechanics MM4 force field was developed beginning in the early 1990s, C-C bond lengths were not known very reliably for many important molecules, and bond lengths greater than 1.6 Å were quite poorly known experimentally. Quantum-mechanically computed values could not yet be obtained with useful accuracy in a general way. This paper examines structures now available from experiment and quantum-mechanical computations and extends the fit of the MM4 methodology to include new bond distances as long as 1.71 Å. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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