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A Correlation between CH Bond Activation Barrier and Singlet‐Tripet Energy Gap of Transition Metal Complex‐Density Functional Study on CpML Insertion into CH 4
Author(s) -
Su MingDer,
Chu SanYan
Publication year - 1999
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199900056
Subject(s) - chemistry , singlet state , density functional theory , transition metal , activation energy , metal , electronic correlation , singlet oxygen , mixing (physics) , photochemistry , computational chemistry , molecule , atomic physics , catalysis , oxygen , quantum mechanics , biochemistry , physics , organic chemistry , excited state
The density functional calculation with B3LYP/LANL2DZ method showed that the singlet‐triplet splitting (ΔE 51 = E triplet – E singlet ) of 16‐electron CpML (M = Rh, Ir; L = CH 2 , CO, SH 2 , PH 3 ) correlates well with the activation barrier for its oxidative addition reaction into methane. A qualitative model of the configuration mixing has been used to interpret the correlation.