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. Development of a New Set of Additive Parameters Affecting the Rate of Substitution of Bromoalkylamine | ||
| Tikrit Journal of Pure Science | ||
| Article 1, Volume 15, Issue 1, 2010, Pages 219-225 | ||
| Author | ||
| Zaheda A. Najim | ||
| Abstract | ||
| The effects of different substituents and ring size of reacting molecules on the rate constant for a substitution reaction of a set of fifteen bromoalkylamine have been studied. The geometries for all compounds under study were optimized at Hartree- Fock (HF) level with (3-21G) bases sets using chemoffice (version 11) suite of programs. The charge with bond length and angle at the reaction centre coupled with strain energy for the reacting molecules was correlated with experimental values of the rate constant for substitution reaction. The results show that the charge at the carbon atom is the most important factor for the series of reactions of the same number of carbon atom while strain energy is the most significant factor when the number of carbon atom is changed in the series. | ||
| Keywords | ||
| Additive parameters; Rate of substitution; Bromoalkyl amine | ||
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