海洋环境中有机污染物降解机理及构效关系的理论研究
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摘要
论文以拟除虫菊酯类农药中的氰戊菊酯、烷基酚中的壬基酚和多环芳烃三类海洋环境中的有机污染物作为研究对象，在有机污染物的降解机理和构效关系两个方向，采用密度泛函理论，进行了五方面的研究工作：氰戊菊酯农药在水体中的光降解反应机理；4-壬基酚在水体中的光降解反应机理；多环芳烃在沉积物中发生微生物降解的定量结构-性质关系(QSAR)；多环芳烃在水体中发生微生物降解的定量结构-性质关系；多环芳烃在水体中发生光降解的定量结构-性质关系。研究结果确定了氰戊菊酯农药和壬基酚在水体中发生光降解过程的过渡态及反应路径，得到了完整反应机理；成功建立了多环芳烃污染物在不同环境进行不同类型降解的定量结构-性质关系。为今后有机污染物的降解以及其在海洋环境中的迁移转化方面的研究提供一定的理论依据。
(1)用密度泛函理论(DFT)研究了氰戊菊酯农药在水体中的光降解反应机理。在B3LYP/6-31G*水平上对该反应体系的反应物、中间体、过渡态和产物进行了几何结构优化。计算结果表明，反应过程主要包括·OH自由基对羰基碳原子的亲核进攻和取代反应。通过振动分析和内禀反应坐标(IRC)跟踪方法对过渡态及其所处的反应路径进行了确认，并通过红外光谱分析及自然键轨道(NBO)分析多方面考察了反应过程中新键形成和旧键断裂的细节。溶剂化效应的计算结果表明，极性溶剂可以增加自由基结合的稳定化能，并降低反应通道的活化能，有利于反应的进行。
(2)用密度泛函理论，研究了壬基酚在海水中由羟基自由基·OH诱发的光降解机理。通过NBO电荷分析，推测出·OH与壬基酚的反应主要包括苯环的碳加成和酚羟基上的氢提取，其中邻位加成和酚羟基的氢提取是主要的反应通道。B3LYP/6-31+G(d,p)水平上优化了所有反应物、产物、中间体的结构，并用优化过渡态方法(TS)找到反应势能面上的过渡态，借助振动分析对过渡态予以确认。各反应通道的中间体或产物与实验上测得的产物和中间体相一致
(3)用密度泛函理论和逐步多元线性回归方法(SMLR)，研究了17种多环芳烃(PAHs)的化学结构与其在沉积物中发生微生物降解活性间(-logt1/2)的关系。在B3LYP/6-31+G(d,p)水平上，优化了所有多环芳烃的结构并计算了振动频率。结果表明，整个分子的摇摆振动频率(Freq)与-logt1/2之间有较高的相关系数，这是由多环芳烃具有较大共轭体系的特殊结构造成的。根据回归分析，筛选了影响生物降解活动的主要因素，并建立了定量构效关系方程-logt1/2=12.049-0.013Freq-0.159N-5.329ELUMO+16.528NEHOMO-0.003IRIn。对建立的模型的评估结果表明，模型有良好的相关关系和较好的预测能力。QSAR模型表明多环芳烃的微生物降解活性和分子结构密切相关：苯环的化学键强度在生物降解过程中起关键作用；此外，较低分子量的PAHs比高分子量的PAHs更容易降解。
(4)用密度泛函理论和逐步多元线性回归方法，研究了水体中22种多环芳烃的化学结构与微生物降解速率(kb)间的关系。在B3LYP/6-31+G(d,p)水平上，优化了分子的构型并进行了振动频率分析，并用基于自洽反应场(SCRF)中的极化连续介质模型(PCM)考虑了溶剂效应。结果显示，多环芳烃在水体中的微生物降解速率和它的化学结构紧密相关，多环芳烃的共轭苯环的面内弯曲振动频率与微生物降解速率kb间存在很高的相关关系。通过线性回归，获取了影响微生物降解速率的主要因素，并成功建立了QSAR模型kb=-0.653+0.001Freq+0.068Q C+0.049N1。对QSAR模型的统计学评价表明所研究的相关关系在统计学上是显著的，模型具有良好的预测能力。共轭苯环的振动频率在预测其降解速率中比前线轨道能量重要，这一事实表明苯环的弯曲在酶的初期催化氧化中很重要。
(5)对多环芳烃在水体中的光降解研究，用密度泛函理论和逐步多元线性回归方法，研究了水体中12种多环芳烃的化学结构与光降解活性logkb间的关系。在B3LYP/6-31+G(d)水平上优化了多环芳烃的结构，并在计算中考虑了溶剂效应。用计算得到的多个量子化学参数，建立了多环芳烃结构与光降解活性间的定量结构-性质关系logkb=6.046+54.830EHOMO+0.272N1。研究结果表明，最高占有轨道的能量是光解活性的主要影响因素，这是因为分子最高占有轨道能量越高，其电子就越容易受到激发而脱离轨道，该分子就容易发生分解。
In this thesis, three kinds of organic pollutants including fenvalerate,nonylphenol and polycyclic aromatic hydrocarbons (PAHs) are selected as theresearch objects. For the two research fields of degradation mechanism and thequantum structure-activity relationship (QSAR), by using density functional theory,the research includes five aspects: the photodegradation mechanism of fenvalerate inwater; the photodegradation mechanism of4-n-nonylphenol in water; a QSAR studyon the biodegradation of PAHs in aged contaminated sedments; QSAR for predictingbiodegradation rates of PAHs in aqueous systems; a QSAR study on thephotodegradation of PAHs in aqueous systems. On one hand, the transition states,intermediates and reaction pathways for the photodegradation of fenvalerate andnonylphenol are confirmed and the full reaction mechanisms are obtained. On theother hand, quantum structure-activity relationship on the biodegradation andphotodegradation of PAHs in different surroundings are established. The researchresults can provide certain theoretical basis for the degradation and transformation oforganic pollutants in marine environment.
(1) The photodegradation mechanism of fenvalerate in water has beeninvestigated by density functional theory. The geometries of reactants, transition states,intermediates and products are optimized at B3LYP/6-31G*level. The calculatedresults indicate that the reaction process mainly includes the nucleophilic attack andthe substitution reaction by hydroxyl radical to carbonyl group. By vibrationalfrequency analysis and intrinsic reaction coordinate method, the transition state and itsreaction pathway are confirmed. Moreover, the changes of natural population analysis,calculated using Natural bond orbital method, are analyzed along with the degradationreaction which can explain the variation of chemical bonds. Additionally, the solventeffect is also investigated and the results show that the reaction preferably takes placein water.
(2) The photodegradation mechanism of nonylphenol in water induced by·OHhas been investigated by density functional theory. By the analysis of NBO charges,we speculate the main reaction for·OH and nonylphenol include carbon addition tobenzene ring and hydrogen abstraction to phenolichydroxyl. The geometries ofreactants, transition states, intermediates and products are optimized atB3LYP/6-31G*level. By vibrational frequency analysis and intrinsic reactioncoordinate method, the transition state and its reaction pathway are confirmed. Theconfirmed intermediates and products are agree with the experimental results.
(3) The relationship between the chemical structure and biodegradation activityof17PAHs was studied using density functional theory and stepwise multiple linearregression analysis methods. The equilibrium geometries and vibration frequencyhave been investigated at B3LYP/6-31+G(d,p) level. One high correlation coefficientwas found between the wagging vibration frequency of the whole molecule and-logt1/2, which is resulted by the special structural characteristic with a bigconjugated system. By means of regression analysis, the main factors influencingbiodegradation activity were screened, and the equations of quantitativestructure-activity relationship were established-logt1/2=12.049-0.013Freq-0.159N-5.329ELUMO+16.528NEHOMO-0.003IRIn. The evaluation of the developed QSARshowed that the relationships are significant and the model had good predictive ability.The QSAR model showed that the biodegradation activity was closely related tomolecular structure: the chemical bond strength of benzene ring played an importantrole in biodegradation process; In addition, low molecular weight PAHs are moredegradable than the high molecular weight compounds.
(4) The relationship between chemical structures and biodegradation rateconstants of22PAHs was studied using density functional theory and stepwisemultiple linear regression analysis method. The equilibrium geometries and vibrationfrequency have been investigated at B3LYP/6-31+G(d,p) level by thinking Solventeffects using a selfconsistent reaction field based on the polarizable continuum model.It was concluded that the biodegradation rate was closely related to its molecularstructure, and there was one high correlation coefficient between the in-plane bending vibration frequency of the conjugated ring of PAHs and biodegradation rate constant.By means of regression analysis, the main factors affected biodegradation rate wereobtained and the equation of QSAR was successfully established kb=-0.653+0.001Freq+0.068Q C+0.049N1. Statistical evaluation of the developed QSAR showedthat the relationships are statistically significant and the model had good predictiveability. The fact that a bending frequency is more important than the HOMO orLUMO energies in predicting kb suggests that the bend of benzene ring might play animportant role in the enzymatic catalysis of the initial oxidation step.
(5) The relationship between chemical structures and photodegradation activityof12PAHs was studied using density functional theory and stepwise multiple linearregression analysis method. The equilibrium geometries and vibration frequency havebeen investigated at B3LYP/6-31+G(d,p) level by thinking Solvent effects using aselfconsistent reaction field based on the polarizable continuum model. It wasconcluded that the photodegradation activity was closely related to its molecularstructure. By means of regression analysis, the main factors affectingphotodegradation rate include the energy of the highest occupied orbital EHOMOandthe number of benzene ring N1, and the equation of QSAR was successfullyestablished logkb=6.046+54.830EHOMO+0.272N1. Statistical evaluation of thedeveloped QSAR showed that the relationships are statistically significant and themodel had good predictive ability. EHOMOis the most important factor influcing thephotodegradation of PAHs, because the higher EHOMOis, the more easily electron willbe excited and the more easily molecular will be degraded.
(1)用密度泛函理论(DFT)研究了氰戊菊酯农药在水体中的光降解反应机理。在B3LYP/6-31G*水平上对该反应体系的反应物、中间体、过渡态和产物进行了几何结构优化。计算结果表明，反应过程主要包括·OH自由基对羰基碳原子的亲核进攻和取代反应。通过振动分析和内禀反应坐标(IRC)跟踪方法对过渡态及其所处的反应路径进行了确认，并通过红外光谱分析及自然键轨道(NBO)分析多方面考察了反应过程中新键形成和旧键断裂的细节。溶剂化效应的计算结果表明，极性溶剂可以增加自由基结合的稳定化能，并降低反应通道的活化能，有利于反应的进行。
(2)用密度泛函理论，研究了壬基酚在海水中由羟基自由基·OH诱发的光降解机理。通过NBO电荷分析，推测出·OH与壬基酚的反应主要包括苯环的碳加成和酚羟基上的氢提取，其中邻位加成和酚羟基的氢提取是主要的反应通道。B3LYP/6-31+G(d,p)水平上优化了所有反应物、产物、中间体的结构，并用优化过渡态方法(TS)找到反应势能面上的过渡态，借助振动分析对过渡态予以确认。各反应通道的中间体或产物与实验上测得的产物和中间体相一致
(3)用密度泛函理论和逐步多元线性回归方法(SMLR)，研究了17种多环芳烃(PAHs)的化学结构与其在沉积物中发生微生物降解活性间(-logt1/2)的关系。在B3LYP/6-31+G(d,p)水平上，优化了所有多环芳烃的结构并计算了振动频率。结果表明，整个分子的摇摆振动频率(Freq)与-logt1/2之间有较高的相关系数，这是由多环芳烃具有较大共轭体系的特殊结构造成的。根据回归分析，筛选了影响生物降解活动的主要因素，并建立了定量构效关系方程-logt1/2=12.049-0.013Freq-0.159N-5.329ELUMO+16.528NEHOMO-0.003IRIn。对建立的模型的评估结果表明，模型有良好的相关关系和较好的预测能力。QSAR模型表明多环芳烃的微生物降解活性和分子结构密切相关：苯环的化学键强度在生物降解过程中起关键作用；此外，较低分子量的PAHs比高分子量的PAHs更容易降解。
(4)用密度泛函理论和逐步多元线性回归方法，研究了水体中22种多环芳烃的化学结构与微生物降解速率(kb)间的关系。在B3LYP/6-31+G(d,p)水平上，优化了分子的构型并进行了振动频率分析，并用基于自洽反应场(SCRF)中的极化连续介质模型(PCM)考虑了溶剂效应。结果显示，多环芳烃在水体中的微生物降解速率和它的化学结构紧密相关，多环芳烃的共轭苯环的面内弯曲振动频率与微生物降解速率kb间存在很高的相关关系。通过线性回归，获取了影响微生物降解速率的主要因素，并成功建立了QSAR模型kb=-0.653+0.001Freq+0.068Q C+0.049N1。对QSAR模型的统计学评价表明所研究的相关关系在统计学上是显著的，模型具有良好的预测能力。共轭苯环的振动频率在预测其降解速率中比前线轨道能量重要，这一事实表明苯环的弯曲在酶的初期催化氧化中很重要。
(5)对多环芳烃在水体中的光降解研究，用密度泛函理论和逐步多元线性回归方法，研究了水体中12种多环芳烃的化学结构与光降解活性logkb间的关系。在B3LYP/6-31+G(d)水平上优化了多环芳烃的结构，并在计算中考虑了溶剂效应。用计算得到的多个量子化学参数，建立了多环芳烃结构与光降解活性间的定量结构-性质关系logkb=6.046+54.830EHOMO+0.272N1。研究结果表明，最高占有轨道的能量是光解活性的主要影响因素，这是因为分子最高占有轨道能量越高，其电子就越容易受到激发而脱离轨道，该分子就容易发生分解。
In this thesis, three kinds of organic pollutants including fenvalerate,nonylphenol and polycyclic aromatic hydrocarbons (PAHs) are selected as theresearch objects. For the two research fields of degradation mechanism and thequantum structure-activity relationship (QSAR), by using density functional theory,the research includes five aspects: the photodegradation mechanism of fenvalerate inwater; the photodegradation mechanism of4-n-nonylphenol in water; a QSAR studyon the biodegradation of PAHs in aged contaminated sedments; QSAR for predictingbiodegradation rates of PAHs in aqueous systems; a QSAR study on thephotodegradation of PAHs in aqueous systems. On one hand, the transition states,intermediates and reaction pathways for the photodegradation of fenvalerate andnonylphenol are confirmed and the full reaction mechanisms are obtained. On theother hand, quantum structure-activity relationship on the biodegradation andphotodegradation of PAHs in different surroundings are established. The researchresults can provide certain theoretical basis for the degradation and transformation oforganic pollutants in marine environment.
(1) The photodegradation mechanism of fenvalerate in water has beeninvestigated by density functional theory. The geometries of reactants, transition states,intermediates and products are optimized at B3LYP/6-31G*level. The calculatedresults indicate that the reaction process mainly includes the nucleophilic attack andthe substitution reaction by hydroxyl radical to carbonyl group. By vibrationalfrequency analysis and intrinsic reaction coordinate method, the transition state and itsreaction pathway are confirmed. Moreover, the changes of natural population analysis,calculated using Natural bond orbital method, are analyzed along with the degradationreaction which can explain the variation of chemical bonds. Additionally, the solventeffect is also investigated and the results show that the reaction preferably takes placein water.
(2) The photodegradation mechanism of nonylphenol in water induced by·OHhas been investigated by density functional theory. By the analysis of NBO charges,we speculate the main reaction for·OH and nonylphenol include carbon addition tobenzene ring and hydrogen abstraction to phenolichydroxyl. The geometries ofreactants, transition states, intermediates and products are optimized atB3LYP/6-31G*level. By vibrational frequency analysis and intrinsic reactioncoordinate method, the transition state and its reaction pathway are confirmed. Theconfirmed intermediates and products are agree with the experimental results.
(3) The relationship between the chemical structure and biodegradation activityof17PAHs was studied using density functional theory and stepwise multiple linearregression analysis methods. The equilibrium geometries and vibration frequencyhave been investigated at B3LYP/6-31+G(d,p) level. One high correlation coefficientwas found between the wagging vibration frequency of the whole molecule and-logt1/2, which is resulted by the special structural characteristic with a bigconjugated system. By means of regression analysis, the main factors influencingbiodegradation activity were screened, and the equations of quantitativestructure-activity relationship were established-logt1/2=12.049-0.013Freq-0.159N-5.329ELUMO+16.528NEHOMO-0.003IRIn. The evaluation of the developed QSARshowed that the relationships are significant and the model had good predictive ability.The QSAR model showed that the biodegradation activity was closely related tomolecular structure: the chemical bond strength of benzene ring played an importantrole in biodegradation process; In addition, low molecular weight PAHs are moredegradable than the high molecular weight compounds.
(4) The relationship between chemical structures and biodegradation rateconstants of22PAHs was studied using density functional theory and stepwisemultiple linear regression analysis method. The equilibrium geometries and vibrationfrequency have been investigated at B3LYP/6-31+G(d,p) level by thinking Solventeffects using a selfconsistent reaction field based on the polarizable continuum model.It was concluded that the biodegradation rate was closely related to its molecularstructure, and there was one high correlation coefficient between the in-plane bending vibration frequency of the conjugated ring of PAHs and biodegradation rate constant.By means of regression analysis, the main factors affected biodegradation rate wereobtained and the equation of QSAR was successfully established kb=-0.653+0.001Freq+0.068Q C+0.049N1. Statistical evaluation of the developed QSAR showedthat the relationships are statistically significant and the model had good predictiveability. The fact that a bending frequency is more important than the HOMO orLUMO energies in predicting kb suggests that the bend of benzene ring might play animportant role in the enzymatic catalysis of the initial oxidation step.
(5) The relationship between chemical structures and photodegradation activityof12PAHs was studied using density functional theory and stepwise multiple linearregression analysis method. The equilibrium geometries and vibration frequency havebeen investigated at B3LYP/6-31+G(d,p) level by thinking Solvent effects using aselfconsistent reaction field based on the polarizable continuum model. It wasconcluded that the photodegradation activity was closely related to its molecularstructure. By means of regression analysis, the main factors affectingphotodegradation rate include the energy of the highest occupied orbital EHOMOandthe number of benzene ring N1, and the equation of QSAR was successfullyestablished logkb=6.046+54.830EHOMO+0.272N1. Statistical evaluation of thedeveloped QSAR showed that the relationships are statistically significant and themodel had good predictive ability. EHOMOis the most important factor influcing thephotodegradation of PAHs, because the higher EHOMOis, the more easily electron willbe excited and the more easily molecular will be degraded.
引文
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