几种重要过渡金属配合物催化二氧化碳与环氧化物反应的量子化学研究
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摘要
由于工业碳源的日趋短缺和环境问题的日益严重,二氧化碳催化转化为化工产品倍受人们的关注。在CO_2化学固定方面,利用二氧化碳和环氧化物环加成得到五元环状碳酸酯是最具前景的方法之一。在过去的几十年中,用于CO_2/环氧化物耦合反应的各种类型催化剂被人们不断地探索研发,尤其是非氧化态和低价氧化态过渡金属配合物。然而,单纯依靠实验手段很难检到反应中间物种,所以迄今为止详细的反应机理仍然比较少见。量子化学作为一种有效的研究手段能够在分子层次上提供催化剂的重要性质。通过改进和设计催化剂,获得高产率、高选择性目的产物是一项十分有意义的工作。
本论文旨在获得对一些过渡金属配合物催化二氧化碳与环氧化物耦合反应机理的全面的、深入的认识,重点阐明反应路径的不同之处,揭示催化剂结构与性质的关系,从而为新型高效催化剂的研发及应用提供理论指导。本论文采用B3LYP密度泛函理论方法,对过渡金属配合物NCCH_2Cu、(Ph_3P)_2Ni、Re(CO)_5Br催化合成五元环状碳酸酯的详细反应机理作了系统研究,主要研究内容及结论如下:
1.氰甲基铜(I)催化CO_2与环氧丙烷的耦合反应
氰甲基铜(I)催化合成环碳酸酯是分步反应,可以认为包括两个过程。在process 1中,CO_2插入氰甲基铜的Cu(I)–C键产生活化二氧化碳载体氰丙酸铜(I),此过程包含六步反应。第一步,CO_2侧面进攻反应物1形成5;第二步,侧配位二氧化碳载体5转化为更稳定的端配位络合物4;第三步,4释放出CO_2而生成物种2;第四步,CO_2进攻2产生五元环状中间物种6;然后,6的Cu原子扭转形成中间体7;最后,7异构化为8。从反应物(NCCH2Cu + CO_2)到中间物种(6,7,8)是一个能量增加的过程,表明二氧化碳载体6(7或8)的生成是非自发的吸能过程。在process 2中,计算得到的活化能垒和反应能显示,最好的活化二氧化碳载体为结构8,且path 3是最有利最优先的一条反应通道。从动力学方面考虑,环氧化物开环与Cu原子连接形成四元环状中间体14(path 2)和22(path 3)比与OCO_2原子连接形成八元环状中间体9(path 1)更为有利。从热力学角度分析,8a的总能量比7a稍微低一些。另外,自然键轨道(NBO)分析表明整个反应过程中Cu原子充当了轨道库或电荷库;process 2中八元环状中间体氧化转化过程证实了CH2CN部分与催化中心Cu原子间的协同作用。
2. Ni(PH_3)_2催化CO_2与环氧乙烷的耦合反应
Ni(PH_3)_2化合物催化CO_2与环氧化物耦合的最有利反应路径包括如下步骤:(i)环氧化物的配位和氧化加成;(ii)二氧化碳插入反应;(iii)环碳酸酯还原消除以及催化剂的再生。在化学计量反应条件下,环氧乙烷与(H_3P)_2Ni(CO_2)发生反应的活化能垒要比CO_2与(H_3P)_2Ni[O(CH_2)_2]反应的能垒高将近32 kcal/mol,因此在获得环碳酸酯过程中环氧化物优先被Ni(PH_3)_2活化发生氧化加成反应,得到活性中间体杂氧金属环丁烷2,该物种在苯溶剂中有很好的动力学及热力学稳定性,是反应路径中关键的中间体之一。由于双膦络合物2在实验条件下可以转化为单膦络合物14。CO_2优先靠近络合物14,形成六元环状中间体15。最后,反应需要翻越一个三中心的过渡态结构,还原消除得到环碳酸酯。研究表明,整个催化环的速控步是环碳酸酯的消除,而不是二氧化碳的活化插入。研究结果对先前一些实验中提出的可能机理作了很好的解释,提供了确凿的理论依据。另外,一些关键中间体(2、4a和15)将有待于实验的进一步检测验证。
3. Re(I)羰基配合物催化CO_2与环氧化物的耦合反应
对Re(CO)_5Br的不同键裂解方式的计算结果表明,Re(CO)_5Br是通过失去一个水平位点的羰基配体,得到具有单线态C2v结构的溴化四羰基铼Re(CO)4Br(A1),而不可能分解成溴自由基(B)和五羰基铼自由基(C)。Re(CO)4Br催化合成环碳酸酯的反应路径包括如下步骤:(i)环氧化物配位和开环;(ii) CO_2插入;(iii)环碳酸酯闭环消除以及催化剂再生。首先,氯甲基环氧乙烷被Re(I)中心活化,产生杂氧金属环丁烷中间体2b。由于结构2b为配位饱和构型,必须解离一分子的羰基CO得到16e的不饱和结构3,这样才有利于随后CO_2配位和插入生成六元环状中间体6。最后,经由一个三中心过渡态结构,环碳酸酯发生消除反应。环氧化物开环反应1d→2b和二氧化碳插入反应2b→6的活化自由能非常接近,因而,在变动的反应条件(温度和压力)下,两者都可能成为速控步。另外,催化环中的中间体物种是不稳定的,解释了为什么实验方法观测或捕获不到反应中间体。
Catalytic transformation of carbon dioxide into chemical products has attracted intense attention for the carbon source in industry and environmental problems. One of the promising methodologies in chemical CO_2 fixation is the cycloaddition between carbon dioxide with epoxides to afford the five-membered cyclic carbonates. A remarkable variety of catalysts, especially non-oxidative and low valent oxidative transition-metal complexes, have been continuously explored for the CO_2/epoxides coupling reactions over the past decades. However, due to reaction intermediates are difficultly detected by experimental methods, there generally appears to be a lack of detailed mechanistic studies till now. Alternatively, the quantum chemistry means are effective to provide important information about property of catalyst at the molecular level. Obtaining desired products with high selectivity and yield by modifying and designing catalyst is still a challenging and promising project.
The purpose of this work is to clarify the detailed mechanism of the CO_2/epoxides coupling reactions catalyzed by some transition-metal complexes, with the hopes of shedding light on some of the important differences in reaction pathways. Furthermore, our studies reveal the relationship between the structure and reactivity of catalysts, and hence offer theoretical guidance to the development of more powerful catalysts. By means of the B3LYP density functional method, the detailed mechanism of the experimentally observed formation of five-membered cyclic carbonates in the presence of NCCH2Cu, (Ph_3P)_2Ni, and Re(CO)_5Br complexes. The main contents and results are as follows.
1. Mechanism of NCCH2Cu-catalyzed coupling between CO_2 with propylene oxide
The NCCH2Cu-catalyzed synthesis of cyclic carbonates is stepwise and considered to include two processes. In process 1, CO_2 insertion into the Cu(I)-C bond of copper(I) cyanomethyl affords activated carbon dioxide carriers. The formation of copper(I) cyanoacetate actually proceeds via six steps. The first step is the formation of complex 5 by the directly side-on attack of carbon dioxide to species 1; secondly, the side-on-coordination carbon dioxide complex 5 is transformed into the more stable end-on-coordination carbon dioxide complex 4; the third step is the production of species 2 by the release of CO_2 from 4; the fourth step is the attack of CO_2 to 2 affording five-membered cyclic intermediate 6; the following step corresponds to the torsion of copper of intermediate 6 leading to intermediate 7; the last step is a tautomerization step from 7 to 8. The increasing energy from the reactants (NCCH_2Cu + CO_2) to the activated carbon dioxide carriers (6, 7, and 8) implies that the formation of 6 (7 or 8) is an unspontaneous and endothermic process. In process 2, O-coordination of propylene oxide molecule to the electrophilic copper center of carriers 6 (7 or 8) occurs. From the calculated barrier heights and reaction energies, it is concluded that the best activated carbon dioxide carrier is species 8 and path 3 is more favored. Kinetically, the ring-opening of epoxide to copper atom forming the four-membered ring intermediates 14 (path 2) and 22 (path 3) is more favored than that to OCO_2 atom to form the eight-membered ring species 9 (path 1). Thermodynamically, the total energy of 8a is slightly lower than that of 7a. In addition, natural bond orbital (NBO) analysis results show that the copper atom serves as an orbital or charge reservoir in the overall reaction. The eight-membered ring intermediate oxidation transformation in process 2 effectively demonstrates the cooperativity of CH2CN moiety with the center copper. These results could explain satisfactorily the reported experimental observations.
2. Mechanism of Ni(0)-catalyzed coupling between CO_2 with epoxyethane
The favorable reaction pathway of the Ni(PH_3)_2-mediated coupling reaction between CO_2 and epoxyethane proceeds via the following elementary steps: (a) epoxide coordination and oxidative addition, (b) carbon dioxide insertion, and (c) reductive elimination of cyclic carbonate. The calculated activation energy barrier of the formation of six-membered nickelacycle through the approach of epoxyethane on (H_3P)_2Ni(CO_2) is in the vicinity of 32 kcal/mol higher than the approach of CO_2 on (H_3P)_2Ni[O(CH_2)_2]. Thus, the oxidative addition of epoxide to (H_3P)_2Ni leading to oxametallacyclobutane 2 takes place first during the process of obtaining cyclic carbonate. Species 2, which is kinetically and thermodynamically stable in benzene solution, is a crucial intermediate along the reaction path. There exists the thermodynamic equilibrium between bisphosphine intermediate 2 and monophosphine intermediate 14 under experimental conditions. An incoming CO_2 molecule is favored to approach 14, and then produce six-membered ring species 15. From 15, the reductive elimination of cyclic carbonate occurs via the three-center transition state structure. The last step rather than CO_2 insertion is the controlling step in the overall cyclic mechanism. Our results agree perfectly with the previous experimental findings and support the validity of the proposed mechanism. Additional experimental work aimed at trapping proposed crucial intermediates (2, 4a, and 15) is expected to be developed in future.
3. Mechanism of Re(I)-catalyzed coupling between CO_2 with chloromethyloxirane
The calculated bond dissociation energies indicate that the real active catalyst is the unsaturated complex Re(CO)4Br via the loss of equatorial CO rather than free radical species (Re(CO)5 or Br radicals). The preferred mechanism promoted by Re(CO)4Br for the production of cyclic carbonates can be divided into three main stages involving epoxide coordination and oxidative addition, carbon dioxide insertion, and reductive elimination of cyclic carbonate. Firstly, the chloromethyloxirane is activated by Re(I) center, leading to the reactive oxametallacyclobutane 2b. Due to the conformation of intermediate 2b has no vacant site in the axial position of Re(CO)4Br fragment, so the CO dissociation from 2b to 3 is an essential step, which facilitates CO_2 coordination and insertion leading to metallacarbonate 6. From species 6, the cyclic carbonate reductive elimination occurs via a three-center transition state structure. Since the ring-opening of epoxide from 1d to 2b and the CO_2 multistep insertion from 2b to 6 have close activation energies, each of them can be the rate-determining step with variation of the reaction conditions (temperature and pressure). The key intermediates in the whole catalytic cycle are predicted to be labile, so no reaction intermediate can be observed or captured by experimental method to date.
本论文旨在获得对一些过渡金属配合物催化二氧化碳与环氧化物耦合反应机理的全面的、深入的认识,重点阐明反应路径的不同之处,揭示催化剂结构与性质的关系,从而为新型高效催化剂的研发及应用提供理论指导。本论文采用B3LYP密度泛函理论方法,对过渡金属配合物NCCH_2Cu、(Ph_3P)_2Ni、Re(CO)_5Br催化合成五元环状碳酸酯的详细反应机理作了系统研究,主要研究内容及结论如下:
1.氰甲基铜(I)催化CO_2与环氧丙烷的耦合反应
氰甲基铜(I)催化合成环碳酸酯是分步反应,可以认为包括两个过程。在process 1中,CO_2插入氰甲基铜的Cu(I)–C键产生活化二氧化碳载体氰丙酸铜(I),此过程包含六步反应。第一步,CO_2侧面进攻反应物1形成5;第二步,侧配位二氧化碳载体5转化为更稳定的端配位络合物4;第三步,4释放出CO_2而生成物种2;第四步,CO_2进攻2产生五元环状中间物种6;然后,6的Cu原子扭转形成中间体7;最后,7异构化为8。从反应物(NCCH2Cu + CO_2)到中间物种(6,7,8)是一个能量增加的过程,表明二氧化碳载体6(7或8)的生成是非自发的吸能过程。在process 2中,计算得到的活化能垒和反应能显示,最好的活化二氧化碳载体为结构8,且path 3是最有利最优先的一条反应通道。从动力学方面考虑,环氧化物开环与Cu原子连接形成四元环状中间体14(path 2)和22(path 3)比与OCO_2原子连接形成八元环状中间体9(path 1)更为有利。从热力学角度分析,8a的总能量比7a稍微低一些。另外,自然键轨道(NBO)分析表明整个反应过程中Cu原子充当了轨道库或电荷库;process 2中八元环状中间体氧化转化过程证实了CH2CN部分与催化中心Cu原子间的协同作用。
2. Ni(PH_3)_2催化CO_2与环氧乙烷的耦合反应
Ni(PH_3)_2化合物催化CO_2与环氧化物耦合的最有利反应路径包括如下步骤:(i)环氧化物的配位和氧化加成;(ii)二氧化碳插入反应;(iii)环碳酸酯还原消除以及催化剂的再生。在化学计量反应条件下,环氧乙烷与(H_3P)_2Ni(CO_2)发生反应的活化能垒要比CO_2与(H_3P)_2Ni[O(CH_2)_2]反应的能垒高将近32 kcal/mol,因此在获得环碳酸酯过程中环氧化物优先被Ni(PH_3)_2活化发生氧化加成反应,得到活性中间体杂氧金属环丁烷2,该物种在苯溶剂中有很好的动力学及热力学稳定性,是反应路径中关键的中间体之一。由于双膦络合物2在实验条件下可以转化为单膦络合物14。CO_2优先靠近络合物14,形成六元环状中间体15。最后,反应需要翻越一个三中心的过渡态结构,还原消除得到环碳酸酯。研究表明,整个催化环的速控步是环碳酸酯的消除,而不是二氧化碳的活化插入。研究结果对先前一些实验中提出的可能机理作了很好的解释,提供了确凿的理论依据。另外,一些关键中间体(2、4a和15)将有待于实验的进一步检测验证。
3. Re(I)羰基配合物催化CO_2与环氧化物的耦合反应
对Re(CO)_5Br的不同键裂解方式的计算结果表明,Re(CO)_5Br是通过失去一个水平位点的羰基配体,得到具有单线态C2v结构的溴化四羰基铼Re(CO)4Br(A1),而不可能分解成溴自由基(B)和五羰基铼自由基(C)。Re(CO)4Br催化合成环碳酸酯的反应路径包括如下步骤:(i)环氧化物配位和开环;(ii) CO_2插入;(iii)环碳酸酯闭环消除以及催化剂再生。首先,氯甲基环氧乙烷被Re(I)中心活化,产生杂氧金属环丁烷中间体2b。由于结构2b为配位饱和构型,必须解离一分子的羰基CO得到16e的不饱和结构3,这样才有利于随后CO_2配位和插入生成六元环状中间体6。最后,经由一个三中心过渡态结构,环碳酸酯发生消除反应。环氧化物开环反应1d→2b和二氧化碳插入反应2b→6的活化自由能非常接近,因而,在变动的反应条件(温度和压力)下,两者都可能成为速控步。另外,催化环中的中间体物种是不稳定的,解释了为什么实验方法观测或捕获不到反应中间体。
Catalytic transformation of carbon dioxide into chemical products has attracted intense attention for the carbon source in industry and environmental problems. One of the promising methodologies in chemical CO_2 fixation is the cycloaddition between carbon dioxide with epoxides to afford the five-membered cyclic carbonates. A remarkable variety of catalysts, especially non-oxidative and low valent oxidative transition-metal complexes, have been continuously explored for the CO_2/epoxides coupling reactions over the past decades. However, due to reaction intermediates are difficultly detected by experimental methods, there generally appears to be a lack of detailed mechanistic studies till now. Alternatively, the quantum chemistry means are effective to provide important information about property of catalyst at the molecular level. Obtaining desired products with high selectivity and yield by modifying and designing catalyst is still a challenging and promising project.
The purpose of this work is to clarify the detailed mechanism of the CO_2/epoxides coupling reactions catalyzed by some transition-metal complexes, with the hopes of shedding light on some of the important differences in reaction pathways. Furthermore, our studies reveal the relationship between the structure and reactivity of catalysts, and hence offer theoretical guidance to the development of more powerful catalysts. By means of the B3LYP density functional method, the detailed mechanism of the experimentally observed formation of five-membered cyclic carbonates in the presence of NCCH2Cu, (Ph_3P)_2Ni, and Re(CO)_5Br complexes. The main contents and results are as follows.
1. Mechanism of NCCH2Cu-catalyzed coupling between CO_2 with propylene oxide
The NCCH2Cu-catalyzed synthesis of cyclic carbonates is stepwise and considered to include two processes. In process 1, CO_2 insertion into the Cu(I)-C bond of copper(I) cyanomethyl affords activated carbon dioxide carriers. The formation of copper(I) cyanoacetate actually proceeds via six steps. The first step is the formation of complex 5 by the directly side-on attack of carbon dioxide to species 1; secondly, the side-on-coordination carbon dioxide complex 5 is transformed into the more stable end-on-coordination carbon dioxide complex 4; the third step is the production of species 2 by the release of CO_2 from 4; the fourth step is the attack of CO_2 to 2 affording five-membered cyclic intermediate 6; the following step corresponds to the torsion of copper of intermediate 6 leading to intermediate 7; the last step is a tautomerization step from 7 to 8. The increasing energy from the reactants (NCCH_2Cu + CO_2) to the activated carbon dioxide carriers (6, 7, and 8) implies that the formation of 6 (7 or 8) is an unspontaneous and endothermic process. In process 2, O-coordination of propylene oxide molecule to the electrophilic copper center of carriers 6 (7 or 8) occurs. From the calculated barrier heights and reaction energies, it is concluded that the best activated carbon dioxide carrier is species 8 and path 3 is more favored. Kinetically, the ring-opening of epoxide to copper atom forming the four-membered ring intermediates 14 (path 2) and 22 (path 3) is more favored than that to OCO_2 atom to form the eight-membered ring species 9 (path 1). Thermodynamically, the total energy of 8a is slightly lower than that of 7a. In addition, natural bond orbital (NBO) analysis results show that the copper atom serves as an orbital or charge reservoir in the overall reaction. The eight-membered ring intermediate oxidation transformation in process 2 effectively demonstrates the cooperativity of CH2CN moiety with the center copper. These results could explain satisfactorily the reported experimental observations.
2. Mechanism of Ni(0)-catalyzed coupling between CO_2 with epoxyethane
The favorable reaction pathway of the Ni(PH_3)_2-mediated coupling reaction between CO_2 and epoxyethane proceeds via the following elementary steps: (a) epoxide coordination and oxidative addition, (b) carbon dioxide insertion, and (c) reductive elimination of cyclic carbonate. The calculated activation energy barrier of the formation of six-membered nickelacycle through the approach of epoxyethane on (H_3P)_2Ni(CO_2) is in the vicinity of 32 kcal/mol higher than the approach of CO_2 on (H_3P)_2Ni[O(CH_2)_2]. Thus, the oxidative addition of epoxide to (H_3P)_2Ni leading to oxametallacyclobutane 2 takes place first during the process of obtaining cyclic carbonate. Species 2, which is kinetically and thermodynamically stable in benzene solution, is a crucial intermediate along the reaction path. There exists the thermodynamic equilibrium between bisphosphine intermediate 2 and monophosphine intermediate 14 under experimental conditions. An incoming CO_2 molecule is favored to approach 14, and then produce six-membered ring species 15. From 15, the reductive elimination of cyclic carbonate occurs via the three-center transition state structure. The last step rather than CO_2 insertion is the controlling step in the overall cyclic mechanism. Our results agree perfectly with the previous experimental findings and support the validity of the proposed mechanism. Additional experimental work aimed at trapping proposed crucial intermediates (2, 4a, and 15) is expected to be developed in future.
3. Mechanism of Re(I)-catalyzed coupling between CO_2 with chloromethyloxirane
The calculated bond dissociation energies indicate that the real active catalyst is the unsaturated complex Re(CO)4Br via the loss of equatorial CO rather than free radical species (Re(CO)5 or Br radicals). The preferred mechanism promoted by Re(CO)4Br for the production of cyclic carbonates can be divided into three main stages involving epoxide coordination and oxidative addition, carbon dioxide insertion, and reductive elimination of cyclic carbonate. Firstly, the chloromethyloxirane is activated by Re(I) center, leading to the reactive oxametallacyclobutane 2b. Due to the conformation of intermediate 2b has no vacant site in the axial position of Re(CO)4Br fragment, so the CO dissociation from 2b to 3 is an essential step, which facilitates CO_2 coordination and insertion leading to metallacarbonate 6. From species 6, the cyclic carbonate reductive elimination occurs via a three-center transition state structure. Since the ring-opening of epoxide from 1d to 2b and the CO_2 multistep insertion from 2b to 6 have close activation energies, each of them can be the rate-determining step with variation of the reaction conditions (temperature and pressure). The key intermediates in the whole catalytic cycle are predicted to be labile, so no reaction intermediate can be observed or captured by experimental method to date.
引文
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