几类重要的配位化合物的结构及稳定性的理论研究
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摘要
本论文利用量子化学方法,设计了一系列的稳定的配位化合物,并对它们的结构和稳定性做了系统的理论研究,为将来进一步的实验室探测及合成提供了理论依据,丰富了配位化学。主要内容有:i)设计了一系列基于全氮单元N_4~(2-)、N_3~-、N_5-的夹心配合物,并研究了它们的动力学稳定性。我们发现[N_4TiN_4]~(2-)是基态为三态的配位化合物,并且电荷补偿离子的影响是不能忽略的。而含有N_3单元的夹心配位化合物中的N_3单元均为3N_3~-,这是一个新型的双自由基类型的配体。而含有N_3和N_5单元的夹心配合物[N_3MN_5]~q,则是[N8M]~q势能面上比[N_4MN_4]~q能量更低的组合形式。ii)研究了C_3R_3单元取代基效应的影响,及其在夹心化合物中的结构及性质,发现C_3R_3单元均是三态的双自由基类型的配体3C_3R_3~-。iii)通过各种方法计算了最近实验报道的Zn(CO)_3配合物的结构及稳定性,并对它进行了动力学模拟,发现即使是对于光谱探测来说Zn(CO)_3也是不可能存在的。同时,我们还设计了含有Zn和CO的稳定的高自旋配位化合物,丰富了零价锌化学。
Coordinate chemistry is one of the most important parts of modern chemistry. Complexes are widely applied to our life, industry and biological science, and recently have been developed rapidly. Complexes are associated with inorganic compounds, organic compounds, cluster chemistry, coordinate catalyzer and molecular biology. In this thesis, quantum chemical investigations on the design a series of stable complexes as well as their structures and stabilities have been carried out. Our calculations provide theoretical supports for future experimental study on the detection and synthesis, and enrich the coordinate chemistry.
The main results are summarized as follows:
1. We investigated the electronic spins and counterions influences for the kinetic stability of sandwich-like complexes [N_4MN_4]~q (M= Ti, V, Cr, Fe, Co, Ni) based on the energetic all-nitrogen 6π-aromatic species N_4~(2-), which are reported previously. We studied the stability of the charged [N_4TiN_4]~(2-) and [N_4TiN_4TiN_4]~(2-) systems as well as the neutral [N_4TiN_4]Li2 system in both singlet and triplet electronic states at DFT level. We found that the ground state structures of di-deckered [N_4TiN_4]~(2-) and [N_4TiN_4]Li2 as well as the tri-deckered [N_4TiN_4TiN_4]~(2-) are all in triplet state, rather than the previously reported singlet ones. Therefore, the N_4~(2-) and Ti2+-based sandwich-like complexes should be in high spins and may have potential use for new paramagnetic materials. Moreover, our calculations indicated that although the counterions can induce the electronic stabilization, they on the other hand can lead to the considerable kinetic destabilization of the N_4~(2-)—based sandwich-like complexes since the counterions can structurally destroy the perfectness of aromatic N_4~(2-). Thus, in study of the sandwich-like complexes, the effect of counterions can not be neglected for assessment of the kinetic stability.
2. We made the first successful assembly-design of the long escaped N_3~-based compounds, i.e., [N_3NiN_3]~(2-), [N_3M(CO)_2N_3]~q ((M,q)=(Fe, 0) (Mn, -1)), [N_3M(CO)_3]~q ((M,q)=(Co, 0) (Fe, -1)), and [N_3MCp]~q ((M,q)=(Ni, 0) (Co, -1)), at the density functional level. The conversion and dissociation of them need to overcome considerable barriers kinetically. The detailed structural, charge distribution and orbital analysis consistently reveal a triplet polynitrogen unit, cyclic-3N_3~-, rather than another simplest trinitrogen unit cyclic-1N_3+. The two unpaired spins within the naked cyclic-3N_3~- have effectively participated in the bonding interaction with the central transition metal atoms (here M is Ni, Fe, Co and Mn). Moreover the possible experimental routes of N_3Co(CO)_3 were proposed. The diradical-like polynitrogen ring, cyclic-3N_3~-, would add to the polynitrogen family as a novel building block.
3. We studied a type of hetero-decked sandwich-like structures [N_3MN_5]~q containing two odd-membered all-nitrogen rings (N_3 and N_5) on the hypersurface of [N_8M]~q [(M,q)=(Ni,0), (Co,-1), (Fe,-2)]. At the B3LYP/6-311+G(d) level, the new isomers are energetically more stable than the previously reported homo-decked sandwich-like isomers [N_4MN_4]~q based on the even-membered all-nitrogen ring N_4~(2-). In particular, theη~3-η~2 (η~3-η~1) isomers of [N_3MN_5]~q [(M,q)=(Ni,0), (Co,-1), (Fe,-2)] possess considerable kinetic stability for laboratory characterization. The bond length and natural charge analysis of [N_3MN_5]~q [(M,q)=(Ni,0), (Co,-1), (Fe,-2)] indicate that each complex possesses the smallest triplet all-nitrogen ring 3N_3~-.
4. We performed the density functional theory investigations on a series of experimentally long-knownη~3-C_3R_3~- assembled compounds, e.g., C3Ph3NiCp, (C_3Ph_3)Co(CO)_3 and (C3Ph3)NiCl(py)2, in which theη3-C_3R_3 unit was generally conceived as a singlet 2π-aromatic C_3R_3~+ have been carried out. The structural, bonding and natural charge analysis definitively reveals the existence of a negative diradical-like unit 3C_3R_3~- rather than the generally accepted 1C_3R_3~+. The two unpaired electrons within the nakedη~3-~3C_3R_3~- have effectively participated in the bonding interaction with the central transition metal atoms, resulting in the eventual diamagnetism. Moreover, we for the first time designed various half and fully sandwich-likeη~3-C_3R_3~-based complexes containing alkali and alkaline-earth metals. Interestingly, their intrinsic di-radical or tetra-radical characters allow their potential use as paramagnetic materials. Finally, we showed that the model unit ~3C_3H_3~- in both free and assembled form is kinetically stable against ring-opening, and when H is replaced byπ-type substitutes, ~3C_3R_3~- becomes more stable than singlet. Therefore, for the simplest triplet 4nπaromatic 3C_3R_3~-, we have for the first time proven its long existence in transition metal assembled complexes and have predicted its existence in main-group metal assembled complexes.
5. We systematically investigated the thermodynamic and kinetic stability of Zn(CO)_3 towards CO-extrusion at the BP86, B3PW91, BPW91, PBEPBE, BH&HLYP, B3LYP, MP2, MP4SDQ, QCISD, CCSD and CASPT2 levels as well as the Born-Oppenheimer molecular dynamic (BOMD) simulation. All these calculations consistently reveal that the 18e Zn(0) complex Zn(CO)_3 is neither a genuine minimum point nor kinetically stable with negligibly low barriers. In particular, Zn(CO)_3 is thermodynamically quite unstable with respect to the fragments ~1Zn+3CO by around 40 kcal/mol at all the three sophisticated correlation levels, i.e., MP4SDQ, QCISD and CCSD. We thus concluded that the tricarbonyl Zn(0) complex, Zn(CO)_3, should not exist even for spectroscopic characterization. Interestingly, our extensive structural search predicts that two triplet di-zinc carbonyls, i.e., ~3(CO)ZnZn and ~3(CO)_2ZnZn, have noticeable kinetic stability(10.41 and 8.11 kcal/mol at the CCSD level) against the respective CO- and Zn-extrusion, which can be compared with the value 8.70 kcal/mol for the already detected ~3Zn(CO)_2. Our designed ~3(CO)ZnZn and ~3(CO)_2ZnZn together with the experimentally known ~3ZnCO and ~3Zn(CO)_2 are formally associated with the zinc (0)“spin-based zinc carbonyls”and should be considered as remarkable, since most of the known zinc complexes usually contain +2 or +1 oxidation state Zn.
Coordinate chemistry is one of the most important parts of modern chemistry. Complexes are widely applied to our life, industry and biological science, and recently have been developed rapidly. Complexes are associated with inorganic compounds, organic compounds, cluster chemistry, coordinate catalyzer and molecular biology. In this thesis, quantum chemical investigations on the design a series of stable complexes as well as their structures and stabilities have been carried out. Our calculations provide theoretical supports for future experimental study on the detection and synthesis, and enrich the coordinate chemistry.
The main results are summarized as follows:
1. We investigated the electronic spins and counterions influences for the kinetic stability of sandwich-like complexes [N_4MN_4]~q (M= Ti, V, Cr, Fe, Co, Ni) based on the energetic all-nitrogen 6π-aromatic species N_4~(2-), which are reported previously. We studied the stability of the charged [N_4TiN_4]~(2-) and [N_4TiN_4TiN_4]~(2-) systems as well as the neutral [N_4TiN_4]Li2 system in both singlet and triplet electronic states at DFT level. We found that the ground state structures of di-deckered [N_4TiN_4]~(2-) and [N_4TiN_4]Li2 as well as the tri-deckered [N_4TiN_4TiN_4]~(2-) are all in triplet state, rather than the previously reported singlet ones. Therefore, the N_4~(2-) and Ti2+-based sandwich-like complexes should be in high spins and may have potential use for new paramagnetic materials. Moreover, our calculations indicated that although the counterions can induce the electronic stabilization, they on the other hand can lead to the considerable kinetic destabilization of the N_4~(2-)—based sandwich-like complexes since the counterions can structurally destroy the perfectness of aromatic N_4~(2-). Thus, in study of the sandwich-like complexes, the effect of counterions can not be neglected for assessment of the kinetic stability.
2. We made the first successful assembly-design of the long escaped N_3~-based compounds, i.e., [N_3NiN_3]~(2-), [N_3M(CO)_2N_3]~q ((M,q)=(Fe, 0) (Mn, -1)), [N_3M(CO)_3]~q ((M,q)=(Co, 0) (Fe, -1)), and [N_3MCp]~q ((M,q)=(Ni, 0) (Co, -1)), at the density functional level. The conversion and dissociation of them need to overcome considerable barriers kinetically. The detailed structural, charge distribution and orbital analysis consistently reveal a triplet polynitrogen unit, cyclic-3N_3~-, rather than another simplest trinitrogen unit cyclic-1N_3+. The two unpaired spins within the naked cyclic-3N_3~- have effectively participated in the bonding interaction with the central transition metal atoms (here M is Ni, Fe, Co and Mn). Moreover the possible experimental routes of N_3Co(CO)_3 were proposed. The diradical-like polynitrogen ring, cyclic-3N_3~-, would add to the polynitrogen family as a novel building block.
3. We studied a type of hetero-decked sandwich-like structures [N_3MN_5]~q containing two odd-membered all-nitrogen rings (N_3 and N_5) on the hypersurface of [N_8M]~q [(M,q)=(Ni,0), (Co,-1), (Fe,-2)]. At the B3LYP/6-311+G(d) level, the new isomers are energetically more stable than the previously reported homo-decked sandwich-like isomers [N_4MN_4]~q based on the even-membered all-nitrogen ring N_4~(2-). In particular, theη~3-η~2 (η~3-η~1) isomers of [N_3MN_5]~q [(M,q)=(Ni,0), (Co,-1), (Fe,-2)] possess considerable kinetic stability for laboratory characterization. The bond length and natural charge analysis of [N_3MN_5]~q [(M,q)=(Ni,0), (Co,-1), (Fe,-2)] indicate that each complex possesses the smallest triplet all-nitrogen ring 3N_3~-.
4. We performed the density functional theory investigations on a series of experimentally long-knownη~3-C_3R_3~- assembled compounds, e.g., C3Ph3NiCp, (C_3Ph_3)Co(CO)_3 and (C3Ph3)NiCl(py)2, in which theη3-C_3R_3 unit was generally conceived as a singlet 2π-aromatic C_3R_3~+ have been carried out. The structural, bonding and natural charge analysis definitively reveals the existence of a negative diradical-like unit 3C_3R_3~- rather than the generally accepted 1C_3R_3~+. The two unpaired electrons within the nakedη~3-~3C_3R_3~- have effectively participated in the bonding interaction with the central transition metal atoms, resulting in the eventual diamagnetism. Moreover, we for the first time designed various half and fully sandwich-likeη~3-C_3R_3~-based complexes containing alkali and alkaline-earth metals. Interestingly, their intrinsic di-radical or tetra-radical characters allow their potential use as paramagnetic materials. Finally, we showed that the model unit ~3C_3H_3~- in both free and assembled form is kinetically stable against ring-opening, and when H is replaced byπ-type substitutes, ~3C_3R_3~- becomes more stable than singlet. Therefore, for the simplest triplet 4nπaromatic 3C_3R_3~-, we have for the first time proven its long existence in transition metal assembled complexes and have predicted its existence in main-group metal assembled complexes.
5. We systematically investigated the thermodynamic and kinetic stability of Zn(CO)_3 towards CO-extrusion at the BP86, B3PW91, BPW91, PBEPBE, BH&HLYP, B3LYP, MP2, MP4SDQ, QCISD, CCSD and CASPT2 levels as well as the Born-Oppenheimer molecular dynamic (BOMD) simulation. All these calculations consistently reveal that the 18e Zn(0) complex Zn(CO)_3 is neither a genuine minimum point nor kinetically stable with negligibly low barriers. In particular, Zn(CO)_3 is thermodynamically quite unstable with respect to the fragments ~1Zn+3CO by around 40 kcal/mol at all the three sophisticated correlation levels, i.e., MP4SDQ, QCISD and CCSD. We thus concluded that the tricarbonyl Zn(0) complex, Zn(CO)_3, should not exist even for spectroscopic characterization. Interestingly, our extensive structural search predicts that two triplet di-zinc carbonyls, i.e., ~3(CO)ZnZn and ~3(CO)_2ZnZn, have noticeable kinetic stability(10.41 and 8.11 kcal/mol at the CCSD level) against the respective CO- and Zn-extrusion, which can be compared with the value 8.70 kcal/mol for the already detected ~3Zn(CO)_2. Our designed ~3(CO)ZnZn and ~3(CO)_2ZnZn together with the experimentally known ~3ZnCO and ~3Zn(CO)_2 are formally associated with the zinc (0)“spin-based zinc carbonyls”and should be considered as remarkable, since most of the known zinc complexes usually contain +2 or +1 oxidation state Zn.
引文
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[1] HUBER H, HA T K, NGUYEN M T. Is n6 an open-chain molecule?[J]. Journal of Molecular Structure: THEOCHEM 1983, 105, 351-358.
[2] GAGLIARDI L, ORLANDI G, A theoretical study of the nitrogen clusters formed from the ions n3?, n5+, and n5? [J]. The Journal of Chemical Physics, 2001, 114, 10733-10738.
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