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学者姓名：刘永东
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Abstract ：
Hypochlorous acid (HOCl) released from activated leukocytes plays a significant role in the human immune system, but is also implicated in numerous diseases due to its inappropriate production. Chlorinated nucleobases induce genetic changes that potentially enable and stimulate carcinogenesis, and thus have attracted considerable attention. However, their multiple halogenation sites pose challenges to identify them. As a good complement to experiments, quantum chemical computation was used to uncover chlorination sites and chlorinated products in this study. The results indicate that anion salt forms of all purine compounds play significant roles in chlorination except for adenosine. The kinetic reactivity order of all reaction sites in terms of the estimated apparent rate constant k(obs-est) (in M-1 s(-1)) is heterocyclic NH/N (10(2)-10(7)) > exocyclic NH2 (10(-2)-10) > heterocyclic C8 (10(-5)-10(-1)), but the order is reversed for thermodynamics. Combining kinetics and thermodynamics, the numerical simulation results show that N9 is the most reactive site for purine bases to form the main initial chlorinated product, while for purine nucleosides N1 and exocyclic N-2/N-6 are the most reactive sites to produce the main products controlled by kinetics and thermodynamics, respectively, and C8 is a possible site to generate the minor product. The formation mechanisms of biomarker 8-Cl- and 8-oxo-purine derivatives were also investigated. Additionally, the structure-kinetic reactivity relationship study reveals a good correlation between lg k(obs-est) and APT charge in all purine compounds compared to FED2 (HOMO), which proves again that the electrostatic interaction plays a key role. The results are helpful to further understand the reactivity of various reaction sites in aromatic compounds during chlorination.
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| GB/T 7714 | Zhang, Fuhao , Mo, Yonghang , Cao, Xiaomin et al. Identification of reaction sites and chlorinated products of purine bases and nucleosides during chlorination: a computational study [J]. | ORGANIC & BIOMOLECULAR CHEMISTRY , 2024 , 22 (14) : 2851-2862 . |
| MLA | Zhang, Fuhao et al. "Identification of reaction sites and chlorinated products of purine bases and nucleosides during chlorination: a computational study" . | ORGANIC & BIOMOLECULAR CHEMISTRY 22 . 14 (2024) : 2851-2862 . |
| APA | Zhang, Fuhao , Mo, Yonghang , Cao, Xiaomin , Zhou, Yingying , Liu, Yong Dong , Zhong, Rugang . Identification of reaction sites and chlorinated products of purine bases and nucleosides during chlorination: a computational study . | ORGANIC & BIOMOLECULAR CHEMISTRY , 2024 , 22 (14) , 2851-2862 . |
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Abstract ：
To identify toxicity drivers within poorly characterized high-molar-weight disinfection by-products (DBPs), relatively stable high-yield initial transformation products generated from aromatic amino acids and peptides and humic substances have drawn much attention. In this study, initial transformation products in chlorination of the indole moiety in tryptophan (Trp) are proposed and their formation mechanisms were investigated using a quantum chemical computational method. The results indicate that 3-Cl-Trp+ is initially formed after the Cl+ of HOCl attacks the indole moiety, and nucleophilic addition with nucleophilic agents (H2O and OCl-) is thermodynamically preferred over deprotonation to generate 2-X-3-Cl-indoline moiety (X = OH and OCl), which is in contrast to indole. Over 25 types of initial transformation products are proposed from the 2-X-3-Cl-indoline moiety and two ring opening pathways were found at N1-C2 and C2-C3 bonds. Significantly, most structures of initial transformation products proposed based on experimental detection m/z values were confirmed using quantum chemical calculations and some new products are proposed in this work. The results are helpful to expand our understanding of the intrinsic reactivity of aromatic ring towards chlorination by hypochlorous acid. Initial transformation products and their formation mechanisms in the chlorination of the indole moiety in tryptophan (Trp) are investigated using a quantum chemical computational method.
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| GB/T 7714 | Huan, Mengxue , Liu, Yong Dong , Zhong, Rugang . Identifying initial transformation products during chlorination of the indole moiety and unveiling their formation mechanisms [J]. | ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS , 2024 , 26 (9) : 1629-1640 . |
| MLA | Huan, Mengxue et al. "Identifying initial transformation products during chlorination of the indole moiety and unveiling their formation mechanisms" . | ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS 26 . 9 (2024) : 1629-1640 . |
| APA | Huan, Mengxue , Liu, Yong Dong , Zhong, Rugang . Identifying initial transformation products during chlorination of the indole moiety and unveiling their formation mechanisms . | ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS , 2024 , 26 (9) , 1629-1640 . |
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Abstract ：
Nitrate as a potential surrogate parameter for abatement of micropollutants, oxidant exposure, and characterizing oxidant-reactive DON during ozonation has attracted extensive attention, however, understanding of its formation mechanisms is still limited. In this study, nitrate formation mechanisms from amino acids (AAs) and amines during ozonation were investigated by the DFT method. The results indicate that N-ozonation initially occurs to produce competitive nitroso-and N,N-dihydroxy intermediates, and the former is preferred for both AAs and primary amines. Then, oxime and nitroalkane are generated during further ozonation, which are the important last intermediate products for nitrate formation from the respective AAs and amines. Moreover, the ozonation of the above important intermediates is the nitrate yield-controlling step, where the relatively higher reactivity of the C=N moiety in the oxime compared to the general C-alpha atom in the nitroalkane explains why the nitrate yields of most AAs are higher than those from general amines, and it is the larger number of released C-alpha- anions, which are the real reaction sites attacked by ozone, that leads to the higher nitrate yield for nitroalkane with an electron-withdrawing group bound to the C(alpha )atom. The good relationship between nitrate yields and activation free energies of the rate-limiting step (delta G(rls)(&NOTEQUexpressionL;)) and nitrate yield-controlling step (DG(nycs)(&NOTEQUexpressionL;)) for the respective AAs and amines verifies the reliability of the proposed mechanisms. Additionally, the bond dissociation energy of C-alpha-H in the nitroalkanes formed from amines was found to be a good parameter to evaluate the reactivity of the amines. The findings here are helpful for further understanding nitrate formation mechanisms and predicting nitrate precursors during ozonation.
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| GB/T 7714 | Yin, Shuning , Shen, Qunfang , Liu, Yong Dong et al. Comparison of nitrate formation mechanisms from free amino acids and amines during ozonation: a computational study [J]. | ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS , 2023 , 25 (3) : 680-693 . |
| MLA | Yin, Shuning et al. "Comparison of nitrate formation mechanisms from free amino acids and amines during ozonation: a computational study" . | ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS 25 . 3 (2023) : 680-693 . |
| APA | Yin, Shuning , Shen, Qunfang , Liu, Yong Dong , Zhong, Rugang . Comparison of nitrate formation mechanisms from free amino acids and amines during ozonation: a computational study . | ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS , 2023 , 25 (3) , 680-693 . |
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Abstract ：
新鲜绿叶蔬菜携带的致病性微生物已经成为引发食源性疾病的一大诱因,为减少绿叶蔬菜携带的病原体,次氯酸的浸泡消毒工艺已广泛应用在很多生鲜蔬菜的生产、加工及包装过程中.然而,次氯酸在杀死病原体的同时,也很可能对蔬菜中的营养成分产生影响.叶酸作为细胞生长和繁殖不可或缺的营养成分,与人类机体重要的生化过程密切相关,而浸泡消毒对叶酸影响方面的研究甚少且影响机制尚不清楚.本文运用量子化学密度泛函理论方法,在B3LYP/6-31G(d)水平上以蔬菜中最普遍存在的5-甲基四氢叶酸为研究对象,系统探究其与次氯酸反应的可能反应位点、机制及活性.研究发现,次氯酸能够与叶酸上的富电基团——(亚)氨基、酰胺基和苯环发生亲电取代反应,有趣的是不同于以前发现的氨基N是活性最强的位点,本研究发现与亚氨基直接相连的苯环的α-位的C具有最强的反应活性(ΔG≠分别为41和61 kJ·mol-1),这可能与其能形成亚胺共轭结构有关;(亚)氨基N的活性仅次之(ΔG≠为76～79 kJ·mol-1);酰胺基N和与亚氨基直接相连的苯环β-位的C的活性远低于前两者(ΔG≠为149～157 kJ·mol-1).有关发现的5-甲基四氢叶酸氯化产物的毒性还有待进一步研究.本研究结果可为后续深入探讨次氯酸对叶酸结构产生的影响奠定理论基础,也为扩展了解次氯酸的浸泡消毒对蔬菜中其他营养成分的影响提供参考依据.
Keyword ：
浸泡消毒 浸泡消毒 反应机理 反应机理 叶酸 叶酸 次氯酸 次氯酸 密度泛函理论 密度泛函理论
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| GB/T 7714 | 郇梦雪 , 刘永东 , 钟儒刚 . 浸泡消毒对蔬菜中5-甲基四氢叶酸结构影响的理论研究 [J]. | 分子科学学报 , 2023 , 39 (1) : 28-34 . |
| MLA | 郇梦雪 et al. "浸泡消毒对蔬菜中5-甲基四氢叶酸结构影响的理论研究" . | 分子科学学报 39 . 1 (2023) : 28-34 . |
| APA | 郇梦雪 , 刘永东 , 钟儒刚 . 浸泡消毒对蔬菜中5-甲基四氢叶酸结构影响的理论研究 . | 分子科学学报 , 2023 , 39 (1) , 28-34 . |
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Abstract ：
Hypochlorous acid (HOCl) as the main component in chlorination and also as the innate immune factor relevant to immune defense has attracted considerable attention. Electrophilic addition reaction of olefins with HOCl, one of the most important prototype of chemical reactions, has been intensively studied for a long time; however, it has not been fully understood yet. In this study, addition reaction mechanisms and transformation products of model olefins with HOCl were systematically investigated by the density functional theory method. The results indicate that the traditionally believed stepwise mechanism with a chloronium-ion intermediate is only suitable for olefins substituted with electron-donating groups (EDGs) and weak electron-withdrawing groups (EWGs) but it is a carbon-cation intermediate that is favorable for EDGs featuring p-pi or pi-pi conjugation with the C=C moiety. Moreover, olefins substituted with moderate or/and strong EWGs prefer the concerted and nucleophilic addition mechanisms, respectively. Epoxide and truncated aldehyde as the main transformation products can be generated from chlorohydrin through a series of reactions involving hypochlorite; however, their generation is kinetically not as feasible as the formation of chlorohydrin. The reactivity of three chlorinating agents (HOCl, Cl2O, and Cl-2) and the case study of chlorination and degradation of cinnamic acid were also explored. Additionally, APT charge on the double-bond moiety in olefin and energy gap (Delta E) between the highest occupied molecular orbital (HOMO) energy of olefin and the lowest unoccupied molecular orbital (LUMO) energy of HOCl were found to be good parameters to distinguish the regioselectivity of chlorohydrin and reactivity of olefin, respectively. The findings of this work are helpful in further understanding the chlorination reactions of unsaturated compounds and identifying complicated transformation products.
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| GB/T 7714 | Wang, Luhong , Zhou, Yingying , Liu, Yong Dong et al. Computational Investigations of Reaction Mechanisms and Transformation Products of Olefins with Hypochlorous Acid [J]. | JOURNAL OF PHYSICAL CHEMISTRY A , 2023 , 127 (24) : 5129-5139 . |
| MLA | Wang, Luhong et al. "Computational Investigations of Reaction Mechanisms and Transformation Products of Olefins with Hypochlorous Acid" . | JOURNAL OF PHYSICAL CHEMISTRY A 127 . 24 (2023) : 5129-5139 . |
| APA | Wang, Luhong , Zhou, Yingying , Liu, Yong Dong , Zhong, Rugang . Computational Investigations of Reaction Mechanisms and Transformation Products of Olefins with Hypochlorous Acid . | JOURNAL OF PHYSICAL CHEMISTRY A , 2023 , 127 (24) , 5129-5139 . |
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Abstract ：
Dichloroacetonitrile (DCAN) as one of the potentiallyprioritizedregulated DBPs has drawn great attention; however, understanding itsformation, especially the C-C bond cleavage mechanisms, islimited. In this study, DCAN formation mechanisms from long-chainprimary amines, amino acids, and dipeptides during chlorination wereinvestigated by a combined computational and experimental approach.The results indicate that nitriles initially generate for all of theabove precursors, then they undergo beta-C-hydroxylationor/and alpha-C-chlorination processes, and finally,DCAN is produced through the C-alpha-C-beta bond cleavage. For the first time, the underlying mechanism of theC-C bond cleavage was unraveled to be electron transfer fromthe O- anion into its attached C atom in the chlorinatednitriles, leading to the strongly polarized C-alpha-C-beta bond heterocleavage and DCAN(-) formation.Moreover, DCAN molar yields of precursors studied in the present workwere found to be determined by their groups at the gamma-site ofthe amino group, where the carbonyl group including -CO2 (-), -COR, and -CONHR, the aromaticgroup, and the -OH group can all dramatically facilitate DCANformation by skipping over or promoting the time-consuming beta-C-hydroxylation process and featuring relatively lower activationfree energies in the C-C bond cleavage. Importantly, 4-amino-2-hydroxybutyricacid was revealed to possess the highest DCAN yield among all theknown aliphatic long-chain precursors to date during chlorination.Additionally, enonitriles, (chloro-)isocyanates, and nitriles canbe generated during DCAN formation and should be of concern due totheir high toxicities. TheC-C bond cleavage mechanism in small DBP formationhas puzzled researchers for a long time. This study uncovers its underlyingmechanism in dichloroacetonitrile formation from long-chain amino-containingprecursors.
Keyword ：
densityfunctional theory densityfunctional theory C-C bond cleavage C-C bond cleavage formation mechanisms formation mechanisms dichloroacetonitrile dichloroacetonitrile chlorination chlorination
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| GB/T 7714 | Zhou, Yingying , Jiao, Jia-jia , Huang, Huang et al. Insights into C-C Bond Cleavage Mechanisms in Dichloroacetonitrile Formation during Chlorination of Long-Chain Primary Amines, Amino Acids, and Dipeptides [J]. | ENVIRONMENTAL SCIENCE & TECHNOLOGY , 2023 , 57 (47) : 18834-18845 . |
| MLA | Zhou, Yingying et al. "Insights into C-C Bond Cleavage Mechanisms in Dichloroacetonitrile Formation during Chlorination of Long-Chain Primary Amines, Amino Acids, and Dipeptides" . | ENVIRONMENTAL SCIENCE & TECHNOLOGY 57 . 47 (2023) : 18834-18845 . |
| APA | Zhou, Yingying , Jiao, Jia-jia , Huang, Huang , Liu, Yong Dong , Zhong, Rugang , Yang, Xin . Insights into C-C Bond Cleavage Mechanisms in Dichloroacetonitrile Formation during Chlorination of Long-Chain Primary Amines, Amino Acids, and Dipeptides . | ENVIRONMENTAL SCIENCE & TECHNOLOGY , 2023 , 57 (47) , 18834-18845 . |
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Abstract ：
As an alternative disinfectant to free chlorine, monochloramine reduces the formation of regulated disinfection byproducts (DBPs); however, it also contributes to the formation of highly toxic nitrogenous DBPs (N-DBPs), especially through the aldehyde pathway. The current understanding of aldehyde pathway mechanisms is limited. In this study, the transformation pathways of acetaldehyde and its substituted aldehydes into the corresponding nitriles and (N-chloro)amides during chloramination were investigated using quantum chemical calculations. Consistent with previous studies, 1-chloroamino alcohol first forms in the chloramination of aldehydes and then undergoes competitive dehydration and HCl elimination branch reactions to generate the nitrile and (N-chloro)amide, respectively. Iminol was found to be a key intermediate for (N-chloro)amide formation. Moreover, the results indicated that acetaldehydes substituted with electron-donating groups (EDGs) and electron-withdrawing groups (EWGs) are beneficial to the formation of the respective nitriles and N-chloro-amides, while those substituted with conjugated groups (CGs) are favourable for both. Based upon the above results, in addition to acetaldehyde, other aldehydes, such as propionaldehyde, glycolaldehyde, 3-butenal, and phenylacetaldehyde, which are the alpha-H of acetaldehydes substituted with -CH3, -OH, -CH =CH2, and -C6H5 groups, respectively, are potential precursors of toxic nitriles and (N-chloro) amides during chloramination. Thus, more attention should be given to these aldehydes. The findings of this work are helpful for further understanding the aldehyde pathway mechanisms and predicting potential precursors of toxic nitriles and (N-chloro)amides during chloramination.
Keyword ：
Aldehyde pathway Aldehyde pathway Disinfection byproducts Disinfection byproducts Quantum chemical calculation Quantum chemical calculation Substituted effects Substituted effects
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| GB/T 7714 | Xue, Jianying , Zhou, Yingying , Liu, Yong Dong et al. Transformation mechanisms of acetaldehyde and its substituted aldehydes into the corresponding nitriles and (N-chloro)amides during chloramination: A computational study [J]. | SCIENCE OF THE TOTAL ENVIRONMENT , 2022 , 836 . |
| MLA | Xue, Jianying et al. "Transformation mechanisms of acetaldehyde and its substituted aldehydes into the corresponding nitriles and (N-chloro)amides during chloramination: A computational study" . | SCIENCE OF THE TOTAL ENVIRONMENT 836 (2022) . |
| APA | Xue, Jianying , Zhou, Yingying , Liu, Yong Dong , Zhong, Rugang . Transformation mechanisms of acetaldehyde and its substituted aldehydes into the corresponding nitriles and (N-chloro)amides during chloramination: A computational study . | SCIENCE OF THE TOTAL ENVIRONMENT , 2022 , 836 . |
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Abstract ：
Hypochlorous acid (HOCl) released from activated leukocytes not only plays a significant role in the human immune system but is also implicated in numerous diseases including atherosclerosis and some cancers due to its inappropriate production. Histidine (His) and carnosine (Car), as a respective mediator and protective agent of HOCl damage, have attracted considerable attention; however, their detailed reaction mechanisms are still unclear. In this study, using a His residue with two peptide bond groups (HisRes) as a model, the reaction mechanisms of HisRes and Car including N epsilon H and N delta H tautomers with HOCl along with the chlorination reactivity of N-chlorinated intermediates were investigated by quantum chemical methods. The obtained results indicate that in the imidazole side chain, the pyridine-like N is the most reactive site rather than the pyrrole-like N, and the kinetic order of all of the possible reaction sites in HisRes follows pyridine-like N > imidazole C-delta >> imidazole C-epsilon > pyrrole-like N, while that in Car is pyridine-like N >> imidazole C-delta >> amide N. As for N-chlorinated intermediates at imidazole, although the unprotonated form has a low chlorination reactivity as expected, it can still chlorinate tyrosine. Especially, the protonated form exhibits similar ability to HOCl, causing secondary damage in vivo. N-Chlorinated Car features higher internal chlorine migration ability than its intermolecular transchlorination, preventing further HOCl-induced damage. Additionally, a generally overlooked nucleophilic Cl- shift is also found in N-chlorinated Car/HisRes, indicating that nucleophilic sites in biomolecules also need to be considered. The outcomes of this study are expected to expand our understanding of secondary damage and protective mechanisms involved in HOCl in humans.
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| GB/T 7714 | Han, Yuzhou , Zhou, Yingying , Liu, Yong Dong et al. Reaction Mechanisms of Histidine and Carnosine with Hypochlorous Acid Along with Chlorination Reactivity of N-Chlorinated Intermediates: A Computational Study [J]. | CHEMICAL RESEARCH IN TOXICOLOGY , 2022 , 35 (5) : 750-759 . |
| MLA | Han, Yuzhou et al. "Reaction Mechanisms of Histidine and Carnosine with Hypochlorous Acid Along with Chlorination Reactivity of N-Chlorinated Intermediates: A Computational Study" . | CHEMICAL RESEARCH IN TOXICOLOGY 35 . 5 (2022) : 750-759 . |
| APA | Han, Yuzhou , Zhou, Yingying , Liu, Yong Dong , Zhong, Rugang . Reaction Mechanisms of Histidine and Carnosine with Hypochlorous Acid Along with Chlorination Reactivity of N-Chlorinated Intermediates: A Computational Study . | CHEMICAL RESEARCH IN TOXICOLOGY , 2022 , 35 (5) , 750-759 . |
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Abstract ：
Chlorinated amino acids and peptides, as the model modified protein structures relevant to pathogen inactivation and an emerging class of disinfection byproducts (DBPs) with potential health risks to humans, have attracted much attention. However, due to a Large variety of peptides (over 600) identified in source water and most of them featuring multiple reaction sites, it is a huge challenge to identify all the chlorinated amino acids and peptides. As a good complement to the experiment, quantum chemical computation can be used to uncover the chlorination sites and chlorinated products. In this study, frequently detected tyrosine (Tyr) and tyrosine-amide (Tyr-Am) as well as N-acetyltyrosine (NacTyr) were chosen as the model amino acid and model dipeptides, respectively. The results indicate that the kinetic reactivity order of reactive sites with estimated apparent rate constants (k(obs-est), in M-1 s(-1)) is amino N (10(7-8)) >> mono-chlorinated amino N (10(1-3)) >/approximate to phenol ortho-C (10(0-3)) >> meta-C (10(-3)), and phenol ortho-05 (10(2-3)) > ortho-C3 (10(0-2)) for dipeptides, while in thermodynamics, phenol C sites are more favorable than amino N sites. Moreover, due to the smaller differences of k(obs-est) values between the mono-chlorinated amino N and the phenol ortho-C sites in tyrosyl dipeptides compared to free Tyr, more kinds of C-chIoro-tyrosyl dipeptides are likely to be generated. Additionally, a structure-kinetic reactivity relationship study reveals good correlations between Ig k(obs-est) and NPA charges and BDEs of protons released from amino/hydroxyl groups in tyrosyl compounds rather than FED2 (HOMO). The results are helpful to further understand the reactivity of various reaction sites in peptides and identify chlorinated products from tyrosyl peptides during chlorination.
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| GB/T 7714 | Ren, Zizhang , Qiu, Yue , Huan, Mengxue et al. Identification of chlorinated products from tyrosine and tyrosyl dipeptides during chlorination: a computational study [J]. | ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS , 2022 , 24 (12) : 2345-2356 . |
| MLA | Ren, Zizhang et al. "Identification of chlorinated products from tyrosine and tyrosyl dipeptides during chlorination: a computational study" . | ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS 24 . 12 (2022) : 2345-2356 . |
| APA | Ren, Zizhang , Qiu, Yue , Huan, Mengxue , Liu, Yong Dong , Zhong, Rugang . Identification of chlorinated products from tyrosine and tyrosyl dipeptides during chlorination: a computational study . | ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS , 2022 , 24 (12) , 2345-2356 . |
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Aliphatic amines as common constituents of dissolved organic nitrogen (DON) exhibit high reactivity during ozonation; however, our understanding of their degradation mechanisms is very limited. In this study, methylamine (MA) and ethylamine (EA), as well as their secondary and tertiary amines (DMA, DEA, TMA and TEA) were chosen as aliphatic amine models and their degradation mechanisms during ozonation were investigated by using the DFT method. The oxygen-transfer reaction occurs initially and rapidly in the ozonation of all the above amines with a ΔG≠ value of 8-10 kcal mol-1 in great agreement with the experimental rate constant of 104 to 107 M-1 s-1. Moreover, N-oxide as the main degradation product for tertiary amines directly forms after oxygen-transfer, while nitroalkanes as main products for secondary and primary amines are yielded after a series of reactions mediated by hydroxylamine and nitrosoalkane with a ΔG≠ value of 10-13 kcal mol-1. Regarding the minor N-dealkylated products for all amines, alkylamino alcohol is an important intermediate possibly generated via a radical reaction pathway with a ΔG≠ value of 21-34 kcal mol-1. Additionally, comparison of the reactivity of aliphatic amines, hydroxylamines and alkylamino alcohols with ozone was made and elucidated in this study. The results are expected to expand our understanding of the degradation mechanisms for nitrogenous compounds during ozonation.
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| GB/T 7714 | Shen Qunfang , Liu Yong Dong , Zhong Rugang . Degradation mechanisms of simple aliphatic amines under ozonation: a DFT study. [J]. | Environmental science. Processes & impacts , 2021 , 23 (3) : 480-490 . |
| MLA | Shen Qunfang et al. "Degradation mechanisms of simple aliphatic amines under ozonation: a DFT study." . | Environmental science. Processes & impacts 23 . 3 (2021) : 480-490 . |
| APA | Shen Qunfang , Liu Yong Dong , Zhong Rugang . Degradation mechanisms of simple aliphatic amines under ozonation: a DFT study. . | Environmental science. Processes & impacts , 2021 , 23 (3) , 480-490 . |
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