Article
Chemistry, Multidisciplinary
Thomas Golin Almeida, Theo Kurten
Summary: The reaction mechanism and fate of cyclic imine 1,2,3,6-tetrahydropyrazine (THPyz) upon oxidation by OH radicals were studied using quantum chemistry and theoretical kinetics methods. The major reaction steps involve H-abstraction from a carbon adjacent to the amine nitrogen, leading to the formation of a second imine function. The calculated yields of potentially hazardous products are low but non-negligible. Additionally, it was found that the aminyl radical formed from OH radical addition to the imine carbon undergoes C-C bond scission, leading to the formation of an imidic acid. These findings are important for understanding the oxidative processes of THPyz and similar compounds in the atmosphere.
ACS EARTH AND SPACE CHEMISTRY
(2022)
Article
Environmental Sciences
Xiaoqing Wu, Qifeng Hou, Jiabin Huang, Jiajue Chai, Feng Zhang
Summary: In this study, the reaction kinetics of styrene + OH were extensively studied using high-level quantum chemical methods combined with RRKM/master equation simulations. The total rate coefficient for styrene + OH was calculated to be 1.7 x 10-11 cm3 molecule-1 s-1 at 300 K, 1 atm. The main products were identified as add beta (88.2%), add5 (6.9%), add alpha (1.9%) and add3 (1.7%), with an estimated atmospheric lifetime of 8.0 hours for styrene.
Article
Chemistry, Physical
Loc T. Nguyen, Uyen N-P. Tran, Tam V-T. Mai, Trang T. Nguyen, Lam K. Huynh
Summary: This study investigates the chemical transformation of vinyl butyrate (VB) initiated by OH radicals in the atmosphere. The results show that H-abstraction from C-beta is the dominant reaction at low temperatures. The study also characterizes the secondary reactions and identifies NO2 as a new environmental concern.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Engineering, Environmental
Junfang Yao, Yizhen Tang, Yunju Zhang, Min Ruan, Fang Chen, Wenzhong Wu, Jingyu Sun
Summary: The oxidation mechanisms and ecotoxicity of BDE-153, along with the assessment of reaction kinetics in both gas and aqueous phases, were investigated using quantum chemical methods. The results showed that the transformation products remain toxic to aquatic organisms, and total rate constants and half-lives were evaluated at suitable temperature and pressure conditions. Solvent models were also used to examine the solvent effect on total reactions. These findings provide insights into the transformation mechanism, atmospheric fate, and ecotoxicity of BDE-153, laying a foundation for experimental and industrial applications.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Environmental Sciences
Maissa A. Adi, Mohammednoor Altarawneh
Summary: This study aims to understand the impact of hydrofluoroethers on the atmosphere. By examining the decomposition products and atmospheric fate of perfluoro methyl vinyl ether and perfluoro ethyl vinyl ether, it is found that they act as greenhouse gases. The atmospheric lifetimes and photochemical ozone creation potentials are calculated.
ATMOSPHERIC ENVIRONMENT
(2023)
Article
Environmental Sciences
Tam V-T Mai, Hieu T. Nguyen, Lam K. Huynh
Summary: The comprehensive kinetic mechanism of OH-initiated gas-phase oxidation of pyrrole was theoretically reported, revealing competition between OH-addition and direct H-abstraction pathways under different temperature and pressure conditions. The calculated results show that OH-addition is favored at low temperature and high pressure, while direct H-abstraction dominates at high temperature and atmospheric pressure. The study also predicts global rate constants in excellent agreement with laboratory values, recommending the derived kinetic parameters for modeling N-heterocycle-related applications.
Article
Engineering, Environmental
Tam V-T Mai, Thi T-D Nguyen, Hieu T Nguyen, Trang T Nguyen, Lam K Huynh
Summary: The comprehensive kinetic mechanism of the aniline + OH reaction has been theoretically reported, with the abstraction of hydrogen from the NH2 moiety prevailing over OH addition on aniline. The temperature-dependent behavior shows a U-shaped pattern, with weakly positive pressure dependence at low temperatures, and it is recommended to include P1 and 12 in atmospheric photolysis-related models.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2021)
Article
Environmental Sciences
Zhezheng Ding, Yayi Yi, Wenxing Wang, Qingzhu Zhang
Summary: Chrysene, a recalcitrant polycyclic aromatic hydrocarbon, undergoes atmospheric degradation initiated by OH radical, generating toxic oxygenated and nitro products. The study reveals the rate constant and atmospheric lifetime of chrysene in reaction with OH radical.
Article
Chemistry, Physical
Jun Zhao, Yongjin Wang, Biao Zhou, Huiting Bian
Summary: This work presents a comprehensive theoretical study on the OH-initiated combustion chemical kinetics and atmospheric degradation mechanism of C4F9N using high-level quantum chemical methods and RRKM/master-equation theory. The study shows that at low temperatures, the OH addition to C4F9N dominates the kinetics, while at high temperatures and pressures, the beta-scission channels of C-C bonds become competitive and play a lead role. Additionally, the complex degradation pathways of C4F9N through reactions with various oxides were investigated, and the atmospheric lifetime of C4F9N was evaluated.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Energy & Fuels
Lili Xing, Jintao Cui, Liuchao Lian, Jinglan Wang, Huanhuan Wang, Yunrui He, Shaowei Wang, Xuetao Wang, Liyou Xu, Zhanjun Cheng
Summary: In this study, the reactions between 2-furfuryl alcohol (2FFOH) and OH radical were investigated by quantum chemical calculations. The energy diagram and rate coefficients of the reactions were calculated at different temperatures and pressures. The results showed that H-abstraction from the side chain of 2FFOH occurred faster than from the ring below 2300 K. Additionally, there was a slightly positive pressure dependence of the total rate coefficients in the temperature range of 500-1000 K. The findings of this study could contribute to the understanding of the chemical reaction mechanism of furan-based fuels in the atmosphere and combustion.
Article
Chemistry, Applied
Nicholas D. C. Tappin, Philippe Renaud
Summary: An improved procedure for halogen atom and chalcogen group transfer radical additions is reported, utilizing the thermal decomposition of DTBHN to produce reactive methyl radicals. This initiation method generates gaseous or volatile byproducts for easy purification, with simple reaction conditions and broad scope of application demonstrated. Additionally, an alternative source of radicals, DTBPO, is also shown to be effective under identical conditions.
ADVANCED SYNTHESIS & CATALYSIS
(2021)
Article
Chemistry, Physical
Guido N. Rimondino, Ana G. Iriarte, Mercedes Grosso, Fabio E. Malanca
Summary: The study investigated the gas phase degradation of diethyl pyrocarbonate initiated by hydroxyl radicals and chlorine atoms, determining the rate coefficients for the reactions. Analysis of photo-oxidation products and reaction mechanism were conducted using infrared spectroscopy and theoretical calculations. The formation of dicarbonyl compounds and other products were observed, leading to conclusions on environmental implications based on the atmospheric lifetime of DEPC.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2021)
Article
Chemistry, Physical
Yan Liu, Wenliang Wang
Summary: The gas-phase reaction of (CF3)(2)C = CH2 and OH radicals in the presence or absence of O-2/NO was investigated, revealing that OH radicals preferentially attack the C=C bond in (CF3)(2)C = CH2 molecule, forming stable intermediates. In the atmosphere, these intermediates further react with O-2/NO to produce main products observed in experiments.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)
Article
Chemistry, Physical
Avinash Kumar, Srinivasulu Gonu, S. Vijayakumar, C. B. Ramya, B. Rajakumar
Summary: The gas-phase kinetics of reactions between HF2M2P and OH radicals and Cl atoms were measured experimentally and theoretically. Theoretical calculations indicated that H-abstraction from the CH3 group is favored over that from the OH group.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Energy & Fuels
Tam V. -T. Mai, Huy D. Nguyen, Phuong-Dong Nguyen, Hieu T. Nguyen, O. My Na, Triet H. -M. Le, Lam K. Huynh
Summary: This work computationally reports a detailed kinetic mechanism of the OH-initiated reaction of 1,3-cyclopentadiene (CPDN) in different temperatures and pressures. The study provides a thermodynamically consistent mechanism and resolves discrepancies between calculations and experiments.
Article
Biotechnology & Applied Microbiology
Jianing Liu, Jingmin Wang, Congcong Zhao, Anthony G. Hay, Huijun Xie, Jian Zhan
APPLIED MICROBIOLOGY AND BIOTECHNOLOGY
(2016)
Article
Environmental Sciences
Linpeng Wang, Xuehua Zhou, Yujie Ma, Zhaoyu Cao, Ruidong Wu, Wenxing Wang
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2016)
Article
Environmental Sciences
Yanhong Zhu, Lingxiao Yang, Jianmin Chen, Xinfeng Wang, Likun Xue, Xiao Sui, Liang Wen, Caihong Xu, Lan Yao, Junmei Zhang, Min Shao, Sihua Lu, Wenxing Wang
ATMOSPHERIC ENVIRONMENT
(2016)
Article
Environmental Sciences
Zixiao Huang, Qingzhu Zhang, Wenxing Wang
Article
Environmental Sciences
Maoxia He, Xin Li, Shiqing Zhang, Jianfei Sun, Haijie Cao, Wenxing Wang
Review
Environmental Sciences
Xuehua Zhou, Zhaoyu Cao, Yujie Ma, Linpeng Wang, Ruidong Wu, Wenxing Wang
Article
Chemistry, Inorganic & Nuclear
Jie Hou, Qun Zhang, Yufei Wu, Yuliang Liu, Lin Du, Chen-Ho Tung, Yifeng Wang
INORGANICA CHIMICA ACTA
(2016)
Article
Environmental Sciences
Lan Yao, Lingxiao Yang, Qi Yuan, Chao Yan, Can Dong, Chuanping Meng, Xiao Sui, Fei Yang, Yaling Lu, Wenxing Wang
SCIENCE OF THE TOTAL ENVIRONMENT
(2016)
Article
Chemistry, Analytical
Ruirui Liu, Yongfeng Lin, Runzeng Liu, Fanbao Hu, Ting Ruan, Guibin Jiang
Article
Chemistry, Physical
Yanwei Li, Ruiming Zhang, Likai Du, Qingzhu Zhang, Wenxing Wang
CATALYSIS SCIENCE & TECHNOLOGY
(2016)
Article
Chemistry, Physical
Qun Zhang, Lin Du
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2016)
Article
Chemistry, Multidisciplinary
Xiaowen Tang, Ruiming Zhang, Qingzhu Zhang, Wenxing Wang
Article
Chemistry, Multidisciplinary
Huaqing Liu, Zhen Hu, Hai Liu, Huijun Xie, Shaoyong Lu, Qingsong Wang, Jian Zhang
Article
Chemistry, Multidisciplinary
Juan Dang, Maoxia He
Article
Environmental Sciences
Zhongchen Yang, Qian Wang, Jian Zhang, Huijun Xie, Suping Feng