The influence of the nature of the acid/base pairs on the reactivity of geminal frustrated Lewis pairs (FLPs) (Me2E‐CH2‐E′Ph2) has been computationally explored within the density functional theory framework. To this end, the dihydrogen‐activa...
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https://www.riss.kr/link?id=O120661966
2018년
-
0947-6539
1521-3765
SCI;SCIE;SCOPUS
학술저널
17823-17831 [※수록면이 p5 이하이면, Review, Columns, Editor's Note, Abstract 등일 경우가 있습니다.]
0
상세조회0
다운로드다국어 초록 (Multilingual Abstract)
The influence of the nature of the acid/base pairs on the reactivity of geminal frustrated Lewis pairs (FLPs) (Me2E‐CH2‐E′Ph2) has been computationally explored within the density functional theory framework. To this end, the dihydrogen‐activa...
The influence of the nature of the acid/base pairs on the reactivity of geminal frustrated Lewis pairs (FLPs) (Me2E‐CH2‐E′Ph2) has been computationally explored within the density functional theory framework. To this end, the dihydrogen‐activation reaction, one of the most representative processes in the chemistry of FLPs, has been selected. It is found that the activation barrier of this transformation as well as the geometry of the corresponding transition states strongly depend on the nature of the E/E′ atoms (E=Group 15 element, E′=Group 13 element) in the sense that lower barriers are associated with earlier transition states. Our calculations identify the geminal N/Al FLP as the most active system for the activation of dihydrogen. Moreover, the barrier height can be further reduced by replacing the phenyl group attached to the acidic atom by C6F5 or 3,5‐(CF3)2C6H3 (Fxyl) groups. The physical factors controlling the computed reactivity trends are quantitatively described in detail by means of the activation strain model of reactivity combined with the energy decomposition analysis method.
Activating H2: The influence of the nature of the acid/base pairs on the reactivity of geminal frustrated Lewis pairs (FLPs) (Me2E‐CH2‐E′Ph2; see scheme) is analyzed in detail by means of computational methods. The geminal N/Al FLP is identified as the most active system for the dihydrogen activation reaction.
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