《Table 2Coupling reaction of terminal epoxides.》

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《基于两性离子型季铵盐-KI的温度控制自分离离子液体(IL)催化体系用于二氧化碳固定反应（英文）》

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Reaction conditions:PO 50 mmol，DTPS 1 mol%，KI 1 mol%，1.5 MPa，125°C.The selectivity was determined by 1H NMR to be>99%.

As described in Table 1，an improved yield of PC was de‐tected when both ZTQAs and KI were in the reaction.The in‐teraction between ZTQAs and KI could weaken the interaction between I-and K+.This hypothesis was confirmed by the bind‐ing energies of KI and DTPS/KI，which are 619.0 and 618.1 e V for I（3d），and 293.0 and 292.5 e V for K（2p），respectively，asdemonstrated in Fig.5 and S5.To further explore the interac‐tion between ZTQAs and KI，geometry optimization was calcu‐lated at the B3LYP/def2vp level of theory[83].As shown in Fig.S6 and Table S1，an interaction was observed between K+and the oxygen atoms of sulfonate，which led to the reduction of the Mayer bond order of KI by approximately half.The Mayer bond order is a physical parameter that reflects the intensity be‐tween adjacent atoms[84]，which can be calculated by a multi‐functional wavefunction analyzer[85].As a consequence，the nucleophilicity of I-was strengthened，which favored the cou‐pling reaction.The proposed mechanism catalyzed by ZTQAs with KI is illustrated in Scheme 3.The sulfonate group in ZTQAs interacts with KI.Subsequently，the I-with increased nucleo‐philicity attacks the terminal carbon of the epoxide activated by the quaternary ammonium.This results in ring opening of the epoxide，which produces an alkoxide.Finally，after CO2 inser‐tion into alkoxide intermediate，a cyclic carbonate is generated by intramolecular ring‐closure，with subsequent regeneration of the catalyst.