Theoretical correlations of stretching force constants and lengths of bonds in ion–molecule clusters and transition states of methyl-transfer reactions
- 1 January 1988
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 84 (8) , 1177-1184
- https://doi.org/10.1039/f29888401177
Abstract
The 4-31 G level of computation has been found to be adequate in reproducing the empirical aij and bij parameters of ‘Badger's rule’ for 1–1 series of diatomics. The greater theoretically determined parameters aij indicated that the valence shall of the central carbon in the transition state of the identity reaction X–+ CH3X XCH3+ X– has been expanded dramatically, and the larger values of bij correctly reflect the greater bond compressibility of the longer bonds in the ion–molecule clusters. A satisfactory correlation has been obtained between the intrinsic barrier ΔE* xx and the square of the bond length dx.Keywords
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