Wydział Chemii

Łukasz Fojcik

Dariusz S. Sarzyński

Andrzej Dryś

Zdzisław Latajka

2021

International Journal of Chemical Kinetics

53

1157-1177

10.1002/kin.21522

Naukowa

Angielski

Artykuł

The overall rate constant for H-abstraction (k_H) from CH₃CH₂CH₂Cl and D-abstraction (k_D) from CD₃CH₂CD₂Cl by chlorine atoms is described by the formulas: and respectively. The results of the experiment show that the value of the kinetic isotope effect (k_H/k_D) for the overall rate constants is also temperature dependent in the temperature range of 298–550 K and can be expressed as . The titled reaction was also studied theoretically for the same range of temperatures and with both isotope substituents, just like in the experiment. The computations were made using the MP2 method and the aug-cc-pVDZ basis set. This paper presents detailed results relating to structural parameters of each of the compounds, complexes, and all energy stages important to the reaction mechanism analysis. It also describes all possible individual channels of the process and their feasibilities. In addition, a kinetic analysis of the process was carried out with branching ratio calculations. The results presented here have been compared with those discussed in a paper published earlier, in which the same process was investigated.

1-chloropropane reaction, chlorine atom reaction, fully deuterated 1-chloropropane, hydrogen abstraction, kinetic isotope effect

http://dx.doi.org/10.1002/kin.21522

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