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
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
Environmental Sciences
Hui Zhao, Shuangjun Wang, Jingyu Sun, Yunju Zhang, Yizhen Tang
Summary: 1,2,3-Trimethylbenzene is an important volatile organic compound found in petroleum wastewater and the atmosphere. It can be degraded by OH radicals through abstraction, addition, and substitution mechanisms. The dominant mechanism is addition, while H-abstraction and substitution mechanisms are negligible. The degraded products can photolyze under sunlight and have lower ecotoxicity than the initial reactant.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
Article
Chemistry, Physical
Zhezheng Ding, Xiujun Wang, Yayi Yi, Xinxi Huo, Wenxing Wang, Qingzhu Zhang
Summary: This study investigated the atmospheric oxidation of triphenylene and found that the main products are nitro-PAHs and oxygenated PAHs, which helps analyze the environmental fate and risk of triphenylene.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Engineering, Environmental
Loc T. Nguyen, Gia-Huy L. Hoang, Uyen N. -P. Tran, Tam V. -T. Mai, Huy D. Nguyen, Lam K. Huynh
Summary: This study presents a theoretical kinetic mechanism for the oxidation of Hymexazol by OH radicals, as well as the subsequent reactions of its main products with O2 and NO. The results can be used for modeling and simulation of N-heterocycle-related applications under atmospheric and combustion conditions. The study also suggests that Hymexazol may be a persistent organic pollutant in the troposphere.
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Biochemical Research Methods
Maryam Rashidiani, Ehsan Zahedi, Karim Zare, Ahmad Seif
Summary: The atmospheric oxidative degradation of p-chloroaniline (PCA) initiated by OH' was theoretically studied in this research. The calculations showed that OH' addition and hydrogen atom abstraction pathways were thermodynamically favorable, with OH' primarily adding to the C1 and C2 atoms and abstracting hydrogen atoms from the amino group. Additionally, it was found that the method of using transition state theory to estimate rate coefficients broke down at ambient pressure.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2022)
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
Chemistry, Physical
Shengming Wang, Fanghan Sun, Xiujun Wang, Yuanyuan Wei, Lei Li, Wei Wang, Ruiming Zhang, Zhezheng Ding, Juan Dang, Fei Xu, Wengxing Wang, Xinxi Huo, Qingzhu Zhang, Qiao Wang
Summary: The degradation of DDT in the atmosphere results in the formation of oxygenated DDT and nitrated DDT, which include phenolic compounds, dialdehyde, epoxides, and nitrooxy-DDT. The rate constants for the reactions of DDT with OH and NO3 radicals are 1.16 x 10(-11) cm(3) molecule(-1) s(-1) and 2.19 x 10(-14) cm(3) molecule(-1) s(-1), respectively, at a temperature of 298 K. The lifetime of DDT, determined by its reactions with OH and NO3 radicals, is 8.1 hours.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Environmental Sciences
Xiaoxiao Lin, Xiaofeng Tang, Zuoying Wen, Bo Long, Christa Fittschen, Xuejun Gu, Yanbo Gai, Weijun Zhang
Summary: The oxidation of 1,3,5-trimethylbenzene (1,3,5-TMB) initiated by OH under NOx-free conditions was studied using experimental and theoretical methods. The presence of high mass O-2-bridged bicyclic compounds in the particle phase was observed and confirmed. Theoretical calculations shed light on the mechanism of formation of these bicyclic compounds.
ATMOSPHERIC ENVIRONMENT
(2022)
Article
Engineering, Environmental
Yanhui Sun, Ming Li, Mohammad Hassan Hadizadeh, Fei Xu
Summary: In this study, the aquatic transformation mechanisms, kinetics, and ecotoxicity of Primidone (PMD) induced by OH/O3 were investigated. The vulnerability of the H atom in the -CH2- group (H8) on the pyrimidine ring to be abstracted by OH radicals was found, resulting in the formation of the dominant intermediate IM8. The cycloaddition and subsequent degradation pathway of PMD with O3 also generated the main ozonation compound P35. The findings provide valuable insights into the behavior of PMD mineralization.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2023)
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
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
Environmental Sciences
Yanhui Sun, Lin Liu, Ming Li, Xiaoxiao Chen, Fei Xu
Summary: Vanillin and vanillic acid are two lignin pyrolysis products generated by biomass combustion. The gas-phase oxidation mechanisms of vanillin and vanillic acid initiated by OH/NO3 radicals were investigated using density functional theory. The primary reactions involve OH/NO3 addition and H-atom abstraction, leading to the formation of various oxidation products. The total rate constants and atmospheric lifetimes of the oxidation processes were calculated, providing valuable information for further experimental research.
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
Chemistry, Multidisciplinary
Ali Rahbar, Ehsan Zahedi, Hossein Aghaie, Masoud Giahi, Karim Zare
Summary: The gas phase oxidation of catechol with hydroxyl radical is the main atmospheric removal process. Using theoretical modeling, the mechanism and kinetics of OH.-initiated atmospheric oxidation of catechol were investigated, showing that the reaction rates are negatively dependent on temperature. The most favorable processes are H-atom abstraction from the hydroxy group at the C-2 position and addition of OH. onto the C-2 atom.
Article
Environmental Sciences
Mannangatti Gnanaprakasam, Lakshmanan Sandhiya, Kittusamy Senthilkumar
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2019)
Article
Chemistry, Physical
R. Bhuvaneswari, K. Senthilkumar
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2019)
Article
Nanoscience & Nanotechnology
Pavithra Ravi, Daniel T. Thangadurai, Devaraj Nataraj, Kittusamy Senthilkumar, Gunasekaran Manonmani, Nandakumar Kalarikkal, Sabu Thomas, Praveen Govindh
ACS APPLIED MATERIALS & INTERFACES
(2019)
Article
Chemistry, Physical
Gunasekaran Manonmani, Lakshmanan Sandhiya, Kittusamy Senthilkumar
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2020)
Article
Materials Science, Multidisciplinary
M. Vinodha, S. Krishnan, S. Bagyalakshmi, K. Senthilkumar
COMPUTATIONAL MATERIALS SCIENCE
(2020)
Article
Chemistry, Physical
M. Pavithrakumar, S. Krishnan, K. Senthilkumar
Summary: The study examined the structure, optical absorption, and charge transport properties of DCDI based molecules through electronic structure calculations and TDDFT method. It was found that different functional groups significantly altered the absorption spectra of DCDI, impacting the charge transport parameters. Molecular dynamics and Monte Carlo simulations were used to investigate the effect of intermolecular structural fluctuations on charge transport properties.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
G. Manonmani, L. Sandhiya, K. Senthilkumar
Summary: The reaction mechanism and kinetics of sulfoxaflor initiated by the center dot OH were investigated using electronic structure calculations. It was found that hydrogen atom abstraction from the C7 carbon atom is the more favorable reaction pathway. The subsequent reactions of sulfoxaflor with other atmospheric reactive species were studied in detail, with the products identified potentially contributing to secondary organic aerosol (SOA) formation in the atmosphere.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
G. Manonmani, L. Sandhiya, K. Senthilkumar
Summary: Gas phase and heterogeneous reactions on mineral dust play a significant role in the oxidation of HFO-1234zc, with silicate clusters acting as chemical sinks.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Sivaranjani Kottaipalayam Somasundaram, Ana Guilherme Buzanich, Franziska Emmerling, Sangameswaran Krishnan, Kittusamy Senthilkumar, Raphael Justin Joseyphus
Summary: Chemically synthesized iron is in demand for biomedical applications due to its large saturation magnetization compared to iron oxides. The polyol process, suitable for obtaining Co and Ni particles and their alloys, is laborious in synthesizing Fe. This study shows that a vicinal polyol, such as 1,2-propanediol, is suitable for obtaining Fe rather than 1,3-propanediol owing to the formation of a reducible Fe intermediate complex. X-ray absorption spectroscopy analysis reveals the ferric octahedral geometry and tetrahedral geometry in the ferrous state of the reaction intermediates in 1,2-propanediol and 1,3-propanediol, respectively. The final product obtained using a vicinal polyol is Fe with a γ-Fe2O3 shell, while the terminal polyol is favourable for Fe3O4. The distinct Fe-Fe and Fe-O bond lengths suggest the presence of a carboxylate group and a terminal alkoxide ligand in the intermediate of 1,2-propanediol. A large Fe-Fe bond distance suggests diiron complexes with bidentate carboxylate bridges. Prominent high-spin and low-spin states indicate the possibility of transition, which favors the reduction of iron ions in the reaction using 1,2-propanediol.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
S. Krishnan, K. Senthilkumar
Summary: This study provides strategies for designing high-efficiency bulk heterojunction organic solar cells through electronic structure calculations. Substitution with NO2 enhances electronic coupling but reduces voltage, while substitution with both NO2 and OCH3 can improve power conversion efficiency without compromising voltage.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
S. Krishnan, K. Senthilkumar
Summary: By investigating the relationship between the shape of sensitizer molecules and DSSC efficiency, this study found that linear and V-shaped sensitizers have better photon absorption abilities, with the V-shaped structure being most suitable for high performance DSSCs.
Article
Chemistry, Physical
L. Sandhiya, K. Senthilkumar
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)
Article
Chemistry, Multidisciplinary
Ganapathi Bharathi, Devaraj Nataraj, Sellan Premkumar, Padmanaban Saravanan, Daniel T. Thangadurai, Oleg Yu Khyzhun, Kittusamy Senthilkumar, Ramasamy Kathiresan, Ponmalai Kolandaivel, Mukul Gupta, Deodatta Phase
Article
Chemistry, Multidisciplinary
R. Bhuvaneswari, K. Senthilkumar
NEW JOURNAL OF CHEMISTRY
(2020)
Article
Chemistry, Physical
M. Gnanaprakasam, G. Saranya, S. Bandaru, N. J. English, K. Senthilkumar
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
Article
Chemistry, Multidisciplinary
Zihan Ma, Lishuang Wang, Tingting Chen, Guangning Wang
Summary: In this study, two kinds of 3D self-doped (N/O) lilac-based and coriander-based porous carbons with high performance have been prepared.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Qin Wang, Yun-Fan Yan, Jiao-Lin Weng, Ying Huang, Fu Yang, Hao-Hui Xie, Fei Tan, Fa-Kun Zheng, Jian-Gang Xu
Summary: Balancing energy and mechanical sensitivities is a challenging issue in the field of energetic materials. This study constructed a 3D energetic metal-organic framework with nitrogen-rich ligand and NO3- anions. The framework demonstrated high stability, energy density, and excellent mechanical sensitivities, making it a potential insensitive energetic material.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Marrium Saeed, Urooj Kamran, Amina Khan, Md Irfanul Haque Siddiqui, Hasan Jamal, Haq Nawaz Bhatti
Summary: In this study, magnesium-aluminum layered double hydroxides (Mg-Al-LDH) were synthesized using an environmentally friendly hydrothermal technique for adsorbing the dye reactive green 5 (RG5). To improve the adsorption capability, composites were prepared by combining Mg-Al-LDH with low-cost Mangifera indica stone biomass (MISB). The results showed that the composites had high adsorption capacities for RG5 dye and could be regenerated.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Xuanlin Zhan, Xiaojie Li, Yunyan Zeng, Siyan Jiang, Chao Pan, Shiyu Pan, Jiaquan Huang, Heqian Zhang, Zhiwei Qin
Summary: This study reports on the potential prospects of natural products derived from the rhizosphere for the development of antibiotics and herbicides, as well as the advancements in cultivating a mutant strain that produces a substantial quantity of lydicamycins, a potent family for herbicide development.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Jie Zhu, Jiangtao Yu, Linhua Zhu, Xiaoxiao Yu, Jixing Liu, Yanhong Chao, Jingzhou Yin, Peiwen Wu, Jian Liu, Wenshuai Zhu
Summary: This study successfully demonstrates the 3D printing of attapulgite monoliths and investigates the influence of thermal treatment on their properties. The thermal treated monoliths show superior catalytic performance at low temperatures.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Yanzhu Ye, Yixiang Ye, Jiannan Cai, Zhongshui Li, Shen Lin
Summary: In this paper, a novel Pt/CoP/C photo-electro synergistic catalyst was successfully synthesized and its performance was investigated. The catalyst exhibited excellent photo-electro catalytic performance, with significantly higher hydrogen production compared to a commercial catalyst. The introduction of cobalt phosphide and the existence of Co3O4 were identified as key factors for enhancing the catalytic activity.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Nurul Hidayah Abu Bakar, Wan Norfazilah Wan Ismail, Hartina Mohd Yusop, Noreen Farzuhana Mohd Zulkifli
Summary: Hydrophobic coatings inspired by the lotus effect have gained popularity for their ability to solve various problems. The sol-gel method, utilizing silica, alumina, and titania, is explored as an environmentally friendly approach to produce water-based hydrophobic coatings. This study focuses on producing water-based hydrophobic coatings for cotton and polyester fabrics using a one-step sol-gel method. The coated fabrics exhibited improved hydrophobic properties, altered surface morphologies, and lower air permeability compared to uncoated fabrics. TEOS-PDMS coating provides a promising approach for enhancing the hydrophobic and surface properties of cotton and polyester fabrics.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Nikita Belko, Hanna Maltanava, Anatol Lugovski, Polina Shabunya, Sviatlana Fatykhava, Evgeny Bondarenko, Pavel Chulkin, Sergey Poznyak, Michael Samtsov
Summary: This study investigates the difference in electrochemical behavior between rhodamine B hydrazide and rhodamine B acylhydrazone, and finds that rhodamine B acylhydrazone exhibits higher reversibility in electrooxidation. These results can be applied for developing new sensors with desired electrochemical properties.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Showket Ahmad Bhat, Mohd Ikram
Summary: In this study, 0-3 particulate multiferroic composites were synthesized and characterized. The composites exhibited excellent ferroelectric and ferromagnetic properties, as well as high piezoelectric strain and magnetoelectric coupling effects.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Carla Gomes, Mariana Costa, Susana M. M. Lopes, Bernardo Albuquerque Nogueira, Rui Fausto, Jose A. Paixao, Teresa M. V. D. e Melo, Luisa M. D. R. S. Martins, Marta Pineiro
Summary: The development of sustainable processes requires the integration of green chemistry principles. In this study, a solvent-free synthesis method was developed to prepare new copper catalysts, which efficiently catalyze cycloaddition reactions under solvent-free mechanochemical conditions. Through this process, the principles of atom economy, reduction of solvents and auxiliaries, design for energy efficiency, and reduction of derivatives and catalysis are combined.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Zhihua Liu, Jinzhe Li, Jianguo Zhou
Summary: This study demonstrates the enhancement of photoelectrochemical activity of BiFeO3 photoelectrodes through ion modification, which increases visible light absorption and active area, leading to improved PEC water splitting performance.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Yisheng Zhang, Wensong Li, Jing Li, Fang Li, Wei Xue, Xinqiang Zhao, Yanji Wang
Summary: Pt/C and SO42-/ZrO2 were used as catalysts for the synthesis of p-aminophenol through the catalytic transfer hydrogenation of nitrobenzene in water with formic acid as the hydrogen source. The optimal Pt loading for PAP selectivity was found to be 1 wt%. The presence of different valence states of Pt affected both the nitrobenzene hydrogenation and formic acid decomposition. Among different solid acid catalysts tested, SO42-/ZrO2 exhibited the highest catalytic activity for p-aminophenol formation. Under the optimized reaction conditions, the conversion of nitrobenzene reached 80.0%, with a selectivity of 47.6% for p-aminophenol.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Pradyota Kumar Behera, Papita Behera, Amlan Swain, Santosh Kumar Sahu, Ajeena Sahoo, Laxmidhar Rout
Summary: We have developed a simple and direct method for the synthesis of diaryl ether using an oxygen bridged bimetallic CuMoO4 nanocatalyst under mild reaction conditions. The catalyst exhibited tolerance towards a wide range of substrates with various functional groups. It is efficient and recyclable. This methodology allows easy access to nitrofen derivatives (herbicides) from unactivated 2,4-dichlorophenol, which are important for agriculture and pharmaceuticals.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Yihua Fu, Yan Zhang, Changwei Hu, Zhishan Su
Summary: The mechanism of the reaction between CO2 and styrene oxide for cyclic carbonate was revealed using density functional theory calculations. The noncatalytic reaction occurred via a concerted mechanism, while in the presence of guanidine and tetrabutylammonium iodide (TBAI) co-catalysts, the epoxide ring-opening by nucleophilic attack of an iodide anion was predicted to be the rate-determining step. Guanidine acted as the H-bond donor to activate styrene oxide, facilitating the reaction with a lower activation barrier.
NEW JOURNAL OF CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Saikat Khamarui, Sirshendu Ghosh
Summary: Copper nanorods (Cu-NRs) exhibit significant plasmonic behavior and can act as efficient catalysts in redox processes and coupling. A benign decarboxylative approach, utilizing localized surface plasmon resonance (LSPR) assisted catalysis with Cu-NRs, has been developed for the production of alkane analogues from alkyl carboxylic acids under visible light. The catalyst shows a broad substrate scope and high functional group tolerance, without the need for an external oxidant or proton source. A plausible mechanism for this recyclable nano-catalyst has also been proposed based on control experiments.
NEW JOURNAL OF CHEMISTRY
(2024)