- Tytuł:
- Theoretical study of kinetic isotope effects on hydrogen abstraction reactions
- Autorzy:
- Kurosaki, Y.
- Tematy:
-
ab initio molecular orbital method
hyrogen abstraction reaction
potential energy surface
secondary isotope effect
transition state theory
tunneling - Pokaż więcej
- Wydawca:
- Instytut Chemii i Techniki Jądrowej
- Powiązania:
- https://bibliotekanauki.pl/articles/147000.pdf Link otwiera się w nowym oknie
- Opis:
- Effects of isotopic substitutions of "spectator" hydrogens on rate constants have been theoretically examined for the CH3 + H2 ' CH4 + H (I) and C2H + H2 ' C2H2 + H (II) reactions using variational transition state theory with the multidimensional semiclassical tunneling correction. A small but significant secondary isotope effect was found for reaction (I) but almost no isotope effect was found for reaction (II). This is because the potential energy surface for reaction (II) has an "early" character.
- Dostawca treści:
- Biblioteka Nauki
Artykuł