The issue of reactivity differences of the ions Nb+ and
Nb2+ toward methane (CH4 + Nb+ →
NbCH2
+ + H2 and CH4 +
Nb2+ → NbCH2
2+ + H2) is addressed using CCSD(T)//MP2 and CCSD(T)//B3LYP calculations.
A thorough description of the reaction mechanisms and analyses of
the geometrical structures, chemical bonds, and molecular orbitals
provide important insights into the chemistry of the niobium species.
The overall results indicate highly labile kinetics and more favorable
thermochemical conditions for Nb2+. The NBO, AIM, and FERMO
analyses provide a better understanding of the reactivity differences
in the niobium reactions.
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