偶氮苯磺酸衍生物插层材料结构的理论计算与分子模拟
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摘要
本论文采用量子化学的密度泛函理论(DFT)研究了偶氮苯磺酸衍生物阴离子(AbS-)插层水滑石(LDH)的电子结构及相关性质。基于AbS-阴离子的电子结构和具有D3d对称性的LDH层板结构单元,从理论上构建了AbS--LDH的主体-客体及客体-客体相互作用模型,揭示了两种相互作用的本质,据此获得了AbS--LDH超分子体系的微观结构。在此基础上,进一步构建了AbS--LDH的晶体结构,并进行了粉末X射线衍射(PXRD)模拟。对于AbS--LDH超分子体系,首先采用B3LYP和B3PW91方法,分别在LANL2DZ.6-31G(d,p)和6-311++G(d,p)基组水平上计算了Mg/Al层板单元和AbS-阴离子的电子结构,获得了AbS--LDH的主体-客体相互作用体系的构型。计算结果表明,层板中部直立羟基附近的最低未占轨道(LUMO)与每种AbS-阴离子磺酸根上的最高未据轨道(HOMO)可以发生相互作用,易于形成AbS-阴离子垂直层板排列的插层结构；且体系的结合能均为负值,同样也有利于结合过程。磺酸根基团分别位于对称的para-和meta-位的双取代AbS-阴离子在水滑石层间形成单插层的结构,并可以直观的反映AbS-阴离子在层间的排布,其层间距分别为2.07 nm和1.82 nm；而同样在上述取代位的单取代的AbS-阴离子在层间呈交叉梳状的双层排列结构,其主体-客体作用模型不能显示出阴离子在层间的排布情况。在双插层结构体系中,主要存在主体-客体和客体-客体两种相互作用。为了获得单取代AbS-阴离子的双插层结构,首先探讨了Mg/Al-LDH层间客体的相互作用,将其转化为AbS-阴离子的聚集行为加以研究。为排除静电斥力等不利因素的影响,在AbS-阴离子的磺酸根基团引入一个质子以平衡其负电荷,对AbS分子的二聚行为进行研究。在B3LYP/6-31G(d,p)计算级别上,优化得到以平行位移式芳环堆积的AbS分子的二聚体稳定构型,且能很好地反映水滑石层间AbS-阴离子的聚集行为。基于B3LYP/6-31G(d,p)水平上得到的主体-客体(AbS--lamella)和客体-客体(AbS-AbS)相互作用的两组分子碎片的计算结果,采用构建超分子大体系结构的分子碎片组合计算方法,利用两组分子碎片之间的紧密联系,将其叠加组合得到单取代AbS-阴离子插层LDH的超分子结构模型,并获得p-AbS--LDh和m-AbS--LDH的双插层结构的理论层间距分别为2.37 nm和1.86 nm。
基于上述构建的双取代的AbS-阴离子插层LDH的单层插层结构和单取代的AbS--LDH的双层插层结构,以及获得的分别具有的R-3m和R-3空间群对称性的Mg/Al=3和2的水滑石层板次级晶胞结构,将AbS-阴离子引入LDH层间,在充分考虑Mg/Al比和AbS-阴离子之间相互作用的同时,构建了阴离子在层间垂直取向的AbS--LDH的晶体结构,并对其进行PXRD模拟。结果表明,构建的每种晶体结构的(003)、(006)、(009)和(110)等特征衍射峰清晰可见。同时将双层插层的晶体结构的PXRD谱图与结构相近的阴离子插层LDH的PXRD的实验数据加以比较,验证了所构建的晶体结构的合理性以及模拟的PXRD谱图的有效性。
在构建AbS--LDH超分子结构的基础上,研究了它们的光热稳定性,并与单分子AbS的性质加以比较,探讨了Mg/Al-LDH层板对AbS-阴离子性质的影响。AbS--LDH的热致异构反应机理为反转与旋转的一步协同反应；单分子AbS的顺反异构机理为旋转、反转、再旋转的连续过程,在其异构的势能面上,从反应的过渡态出发到达的两端既不是反应物也不是产物,而是具有低对称性的过渡态构型,它们又分别是顺反异构体中无取代基苯环旋转的过渡态,也就是在反应的途径上存在连续过渡态以连接反应物和产物。AbS与AbS--LDH的热致异构反应的能垒相比较,后者的能垒略高,表明Mg/Al-lamella对AbS-阴离子的异构存在一定的阻碍效应。AbS--LDH体系和单分子AbS的S1←S0(n→π*)和S2←S0(π→π*)的跃迁性质相似,即S1←S0跃迁是禁阻的,S2←S0跃迁是允许的。AbS--LDH的S2←S0跃迁较单分子AbS发生蓝移,即跃迁的能量增高,因此AbS--LDH超分子体系具有较强的光稳定性。通过对AbS--LDH体系和单分子AbS光热稳定性的研究,从理论上解释了AbS-阴离子插层LDH之后其光热稳定性提高的原因,并揭示了LDH作为“分子容器”的限域作用。
本文还探讨了双取代的AbS分子的热致和光致异构途径。热致异构存在两种途径：一种是结合旋转的反转途径,其势能面上的总反应的过渡态连接两个具有低对称性的过渡态构型(即顺反异构体中一个苯环发生旋转地过渡态),同样也是旋转、反转、再旋转的连续过程；另一种是掺杂了反转的旋转途径,且势能面上仅存在一个过渡态并直接连接顺反异构体。两种途径势能面上的能量最高点为同一构型,即热致异构途径由反转和旋转两种机理协同作用。由于光致异构的反转途径存在多次的振动弛豫而产生多次的能量快速分配,导致这种异构化途径的效率很低；而沿着旋转途径,异构化主要通过由S1／S0的圆锥交叉点进行,也可以经由包含三线态的S0-T1-S0交叉区域发生异构化反应。
The structures and properties of azobenzene sulfonate derivatives intercalated into layered double hydroxides (LDH) have been studied by using density functional theory (DFT). The host-guest and guest-guest interaction models of the intercalated structures have been built based on the frontier molecular orbitals of the different intercalated azobenzene sulfonate anions (AbS-) and the lamella cluster with D3d symmetry of Mg/Al-LDH, so the supramolecular structures of AbS--LDH have been obtained. The interaction essence of the AbS--LDH is revealed from the microcosmic structures and energies point of view. Furthermore, the crystal structures of AbS--LDH have been built by their microcosmic structures, and the simulated powder X-Ray diffraction (PXRD) patterns of their crystal structures have also been obtained.
The host-guest interaction model of AbS--LDH can be built based on the investigation of electronic structures for Mg/Al-lamella and AbS-anion by using B3LYP and B3PW91 methods at the levels of LANL2DZ, 6-31G(d,p), and 6-311++G(d,p). The calculated results show that the combination of AbS- anions and lamella is favored according to their energies and frontier molecular orbitals. The AbS- anions with di-sulfonic acid groups in the para-and meta-positions, respectively, should be vertical-arranging in the interlayer space and formed a single intercalation layer, and the calculated interlayer distances of p,p'-AbS--LDH and m,m'-AbS"-LDH is 2.07 and 1.82 nm, respectively. An arrangement of anions in the interlayer may be revealed from the host-guest interaction model. The monosubstituted AbS- anions in the same positions are also arranged perpendicular to the lamella, forming an interdigitated structure with double-layer in the interlayer space, while this structure cannot display the arrangement of anions.
For the double-layer structure of monosubstituted AbS- anions intercalated into Mg/Al-LDH, there are two major interactions, the host-guest and guest-guest, respectively. The guest-guest interaction of AbS--LDH are studied by the same methods as the host-guest model, which has been modeled as the aggregation of AbS- anions. In order to eliminate the electrostatic repulsion effect, a proton is introduced into the sulfonic acid group to form a charge-neutral molecule, so a dimeric structure with parallel-displaced aromatic stacking interactions is obtained. Based on the relation between the host-guest and guest-guest interaction models, the intercalated structure with the interdigitated double-layer anion is obtained by using combinational calculation of molecular fragments (CCMF). The interlayer distances of p-AbS--LDH and m-AbS--LDH obtained from the theoretical calculated is 2.37 and 1.86 nm, respectively.
The perfect crystal structures of AbS--LDH are constructed according to the above optimized geometries and the crystal structure of LDH with the pace group R-3m and R-3. In the simulated PXRD patterns, the characteristic peaks of each crystal structures for AbS--LDH can be clearly observed. Through a comparing between the simulated PXRD patterns of AbS--LDH and experimental data of interlayer anions with the similar to AbS- anion structure, it is confirmed that the crystal structure of AbS--LDH obtained from the theoretical model is reasonable.
The photo-and thermal-stabilities of supramolecular structures of AbS--LDH are also investigated by using DFT method. Compared with the characters of AbS molecules, the influence of lamellae for AbS--LDH supramolecular structures is discussed. For AbS--LDH, the potential energy profile alone the thermal isomerization pathway can be described as the one-step concerted process of inversion and rotation, and the trans-and cis-isomers are separated by only one transition state duo to the strong electrostatic interaction between host and guest. The cis-trans isomerization form of AbS molecule concerns the complex pathway that is characterized by the inversion combined with certain degree of rotation, and it is worthy to notice that the potential energy profile from the transition state connects not to a reactant or to a product but to another transition state, which in turn connects two symmetrically structures with lower symmetry. The energy barrier of AbS--LDH is slight higher than that of AbS, and it indicates that there is some influence for the ismerization of AbS- anion in the interlayer space. The S1<←S0 (n→π*) and S2←S0 (π→π*) transitions for both AbS--LDH and AbS molecule appear exceedingly similar:the S1←S0 transition is forbidden and the S2←S0 transition is allowed. It is found a blue shift in S2←S0 transition for AbS--LDH because the energy for its transition increases. From the theoretically aspect, it can explain that AbS--LDH exhibits advanced photo-and thermal-stabilities compared with the individual AbS- anion.
Finally, thermal and photochemical isomerization mechanisms of the AbS molecule with di-sulfonic acid groups have been studied. There are two pathways for thermal isomerization. One is the inversion combined with rotation, and the potential energy profile from the transition state connects not to a reactant or to a product but to another transition state, which in turn connects two symmetrically structures with lower symmetry. The other pathway is the rotation involved inversion, while the two isomers are connected through the only one transition state. The calculation results indicate that the molecular structures at the highest points on the potential energy profiles of two pathways are identical, which shows that two mechanisms (inversion and rotation) operate simultaneously for thermal isomerization. For the photochemical isomerization pathways, the results show that the rapid energy redistribution among the various vibrations renders the concentration of such amounts of energy in the inversion coordinate very improbable, while the isomerization can easily occur through the S0/S1 conical intersection and the S0-T1-S0 crossing to reach the product by the rotation pathway.
基于上述构建的双取代的AbS-阴离子插层LDH的单层插层结构和单取代的AbS--LDH的双层插层结构,以及获得的分别具有的R-3m和R-3空间群对称性的Mg/Al=3和2的水滑石层板次级晶胞结构,将AbS-阴离子引入LDH层间,在充分考虑Mg/Al比和AbS-阴离子之间相互作用的同时,构建了阴离子在层间垂直取向的AbS--LDH的晶体结构,并对其进行PXRD模拟。结果表明,构建的每种晶体结构的(003)、(006)、(009)和(110)等特征衍射峰清晰可见。同时将双层插层的晶体结构的PXRD谱图与结构相近的阴离子插层LDH的PXRD的实验数据加以比较,验证了所构建的晶体结构的合理性以及模拟的PXRD谱图的有效性。
在构建AbS--LDH超分子结构的基础上,研究了它们的光热稳定性,并与单分子AbS的性质加以比较,探讨了Mg/Al-LDH层板对AbS-阴离子性质的影响。AbS--LDH的热致异构反应机理为反转与旋转的一步协同反应；单分子AbS的顺反异构机理为旋转、反转、再旋转的连续过程,在其异构的势能面上,从反应的过渡态出发到达的两端既不是反应物也不是产物,而是具有低对称性的过渡态构型,它们又分别是顺反异构体中无取代基苯环旋转的过渡态,也就是在反应的途径上存在连续过渡态以连接反应物和产物。AbS与AbS--LDH的热致异构反应的能垒相比较,后者的能垒略高,表明Mg/Al-lamella对AbS-阴离子的异构存在一定的阻碍效应。AbS--LDH体系和单分子AbS的S1←S0(n→π*)和S2←S0(π→π*)的跃迁性质相似,即S1←S0跃迁是禁阻的,S2←S0跃迁是允许的。AbS--LDH的S2←S0跃迁较单分子AbS发生蓝移,即跃迁的能量增高,因此AbS--LDH超分子体系具有较强的光稳定性。通过对AbS--LDH体系和单分子AbS光热稳定性的研究,从理论上解释了AbS-阴离子插层LDH之后其光热稳定性提高的原因,并揭示了LDH作为“分子容器”的限域作用。
本文还探讨了双取代的AbS分子的热致和光致异构途径。热致异构存在两种途径：一种是结合旋转的反转途径,其势能面上的总反应的过渡态连接两个具有低对称性的过渡态构型(即顺反异构体中一个苯环发生旋转地过渡态),同样也是旋转、反转、再旋转的连续过程；另一种是掺杂了反转的旋转途径,且势能面上仅存在一个过渡态并直接连接顺反异构体。两种途径势能面上的能量最高点为同一构型,即热致异构途径由反转和旋转两种机理协同作用。由于光致异构的反转途径存在多次的振动弛豫而产生多次的能量快速分配,导致这种异构化途径的效率很低；而沿着旋转途径,异构化主要通过由S1／S0的圆锥交叉点进行,也可以经由包含三线态的S0-T1-S0交叉区域发生异构化反应。
The structures and properties of azobenzene sulfonate derivatives intercalated into layered double hydroxides (LDH) have been studied by using density functional theory (DFT). The host-guest and guest-guest interaction models of the intercalated structures have been built based on the frontier molecular orbitals of the different intercalated azobenzene sulfonate anions (AbS-) and the lamella cluster with D3d symmetry of Mg/Al-LDH, so the supramolecular structures of AbS--LDH have been obtained. The interaction essence of the AbS--LDH is revealed from the microcosmic structures and energies point of view. Furthermore, the crystal structures of AbS--LDH have been built by their microcosmic structures, and the simulated powder X-Ray diffraction (PXRD) patterns of their crystal structures have also been obtained.
The host-guest interaction model of AbS--LDH can be built based on the investigation of electronic structures for Mg/Al-lamella and AbS-anion by using B3LYP and B3PW91 methods at the levels of LANL2DZ, 6-31G(d,p), and 6-311++G(d,p). The calculated results show that the combination of AbS- anions and lamella is favored according to their energies and frontier molecular orbitals. The AbS- anions with di-sulfonic acid groups in the para-and meta-positions, respectively, should be vertical-arranging in the interlayer space and formed a single intercalation layer, and the calculated interlayer distances of p,p'-AbS--LDH and m,m'-AbS"-LDH is 2.07 and 1.82 nm, respectively. An arrangement of anions in the interlayer may be revealed from the host-guest interaction model. The monosubstituted AbS- anions in the same positions are also arranged perpendicular to the lamella, forming an interdigitated structure with double-layer in the interlayer space, while this structure cannot display the arrangement of anions.
For the double-layer structure of monosubstituted AbS- anions intercalated into Mg/Al-LDH, there are two major interactions, the host-guest and guest-guest, respectively. The guest-guest interaction of AbS--LDH are studied by the same methods as the host-guest model, which has been modeled as the aggregation of AbS- anions. In order to eliminate the electrostatic repulsion effect, a proton is introduced into the sulfonic acid group to form a charge-neutral molecule, so a dimeric structure with parallel-displaced aromatic stacking interactions is obtained. Based on the relation between the host-guest and guest-guest interaction models, the intercalated structure with the interdigitated double-layer anion is obtained by using combinational calculation of molecular fragments (CCMF). The interlayer distances of p-AbS--LDH and m-AbS--LDH obtained from the theoretical calculated is 2.37 and 1.86 nm, respectively.
The perfect crystal structures of AbS--LDH are constructed according to the above optimized geometries and the crystal structure of LDH with the pace group R-3m and R-3. In the simulated PXRD patterns, the characteristic peaks of each crystal structures for AbS--LDH can be clearly observed. Through a comparing between the simulated PXRD patterns of AbS--LDH and experimental data of interlayer anions with the similar to AbS- anion structure, it is confirmed that the crystal structure of AbS--LDH obtained from the theoretical model is reasonable.
The photo-and thermal-stabilities of supramolecular structures of AbS--LDH are also investigated by using DFT method. Compared with the characters of AbS molecules, the influence of lamellae for AbS--LDH supramolecular structures is discussed. For AbS--LDH, the potential energy profile alone the thermal isomerization pathway can be described as the one-step concerted process of inversion and rotation, and the trans-and cis-isomers are separated by only one transition state duo to the strong electrostatic interaction between host and guest. The cis-trans isomerization form of AbS molecule concerns the complex pathway that is characterized by the inversion combined with certain degree of rotation, and it is worthy to notice that the potential energy profile from the transition state connects not to a reactant or to a product but to another transition state, which in turn connects two symmetrically structures with lower symmetry. The energy barrier of AbS--LDH is slight higher than that of AbS, and it indicates that there is some influence for the ismerization of AbS- anion in the interlayer space. The S1<←S0 (n→π*) and S2←S0 (π→π*) transitions for both AbS--LDH and AbS molecule appear exceedingly similar:the S1←S0 transition is forbidden and the S2←S0 transition is allowed. It is found a blue shift in S2←S0 transition for AbS--LDH because the energy for its transition increases. From the theoretically aspect, it can explain that AbS--LDH exhibits advanced photo-and thermal-stabilities compared with the individual AbS- anion.
Finally, thermal and photochemical isomerization mechanisms of the AbS molecule with di-sulfonic acid groups have been studied. There are two pathways for thermal isomerization. One is the inversion combined with rotation, and the potential energy profile from the transition state connects not to a reactant or to a product but to another transition state, which in turn connects two symmetrically structures with lower symmetry. The other pathway is the rotation involved inversion, while the two isomers are connected through the only one transition state. The calculation results indicate that the molecular structures at the highest points on the potential energy profiles of two pathways are identical, which shows that two mechanisms (inversion and rotation) operate simultaneously for thermal isomerization. For the photochemical isomerization pathways, the results show that the rapid energy redistribution among the various vibrations renders the concentration of such amounts of energy in the inversion coordinate very improbable, while the isomerization can easily occur through the S0/S1 conical intersection and the S0-T1-S0 crossing to reach the product by the rotation pathway.
引文
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