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Abstract:
Cation-assisted interactions between N-containing heterocycles (NHCs) and CO2 have been systematically studied by using density functional theory (DFT). For neutral and anionic (non-carbenoid) NHCs, the effects of monovalent cations (i.e., alkali metal ions) are moderate to small (the NHC-CO2 binding energy change, DBE usually < 25 kJ mol(-1)). However, for NHC carbenes, due to their strong basicity, the effects are strong (Delta BE > 60 kJ mol(-1)) and the monovalent cations play a critical role in the single carboxylation of dicarbenes with CO2. In comparison, divalent alkali earth metal cations, due to both their smaller sizes and higher formal charges, exhibit a much stronger influence (Delta BE > 100 kJ mol(-1)). Divalent cations should be incorporated into next generation CO2 capture reagents. Other aspects including the reaction potential energy surface (PES), orbital-based analyses of interactions, substitution effects, and the reactivity descriptors (cation size, reacting N lone pair orbital energy, etc.) have been discussed in detail as well.
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Source :
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN: 1463-9076
Year: 2015
Issue: 24
Volume: 17
Page: 15725-15731
4 . 4 4 9
JCR@2015
3 . 4 3 0
JCR@2019
ESI Discipline: CHEMISTRY;
ESI HC Threshold:208
JCR Journal Grade:2
CAS Journal Grade:2
Cited Count:
WoS CC Cited Count: 8
SCOPUS Cited Count: 6
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 4
Affiliated Colleges: