Article
Environmental Sciences
Yao Wang, Jinbao Huang, Hong Wang, Lin Lan, Xin Mu, Weiwei Xu, Shanjin Lv, Xinsheng Li
Summary: This study investigated the thermal degradation mechanism of BDE-209 using density functional theory method and found that the primary degradation reactions involved cleaving the ether bond and the C-Br bond. The formation of hexabromobenzene and low-brominated diphenyl ethers were observed as major products. The results obtained in this study provide valuable information for the treatment and reuse of waste plastics containing BDE-209.
Article
Chemistry, Applied
Fen Wang, Changbao Chen, Feng Zhang, Qingxi Meng
Summary: Density functional theory was used to investigate the reaction mechanism of Ni(0)-NHC-catalyzed enantioselective intramolecular C-H cyclization of indoles. The computations revealed that the C1-H bond showed the highest reactivity, and the concerted oxidative addition played a major role in the activation process. Two chiral products coexisted due to similar transition states and little difference in free energy barrier.
APPLIED ORGANOMETALLIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Yuan Bin-Bin, Song Jin-Shuai, Yan Xue-Yuan, Xiao Han, Li Chun-Sen
Summary: Density functional theory calculations were used to investigate the mechanism of ring-closing sulfoxide imidation catalyzed by Fe(II)-phthalocyanine. The results revealed a triplet state diradical structure for the iron phthalocyanine nitrene intermediate, and provided insight into the reaction barriers and mechanism.
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
(2021)
Article
Energy & Fuels
Guozhen Qin, Yining Zhang, Jianfeng Zheng, Yifan Li, Xiaojin Han, Zhanggen Huang
Summary: Iron-based catalysts show great potential for selective catalytic reduction of NOx with NH3 (NH3-SCR) due to their excellent SCR activity, N2 selectivity, and environmental performance. In this study, the reaction pathway of NH3-SCR on the Fe3O4(111) surface was investigated using density functional theory (DFT) and experimental measurements. The research findings revealed that the surface favored the adsorption of NO molecules and followed the NO activation mechanism.
Article
Chemistry, Multidisciplinary
Shuqi Kong, Mengyao Zhang, Shiyu Wang, Hongli Wu, Hongyan Zou, Genping Huang
Summary: Density functional theory calculations were used to study the palladium-catalyzed remote diborylative cyclization of dienes. The computations revealed a Pd(II)/Pd(IV) catalytic cycle and the involvement of a high-valent Pd(IV) species in the sigma-bond metathesis between the alkylpalladium intermediate and B(2)pin(2) via B-B oxidative addition/C-B reductive elimination. The diastereoselectivity was found to be determined by the migratory insertion into the Pd-C bond, influenced by torsional strain, steric repulsion, and C-H-O hydrogen bonding.
CHEMISTRY-AN ASIAN JOURNAL
(2023)
Article
Biochemistry & Molecular Biology
Ewa Dresler, Aneta Wroblewska, Radomir Jasinski
Summary: The molecular mechanism of the Diels-Alder reaction depends on the reaction conditions and solvent polarity, with possible pathways including one-step polar mechanisms and stepwise mechanisms involving zwitterionic or heterocyclic intermediates.
Article
Public, Environmental & Occupational Health
Stella M. Chenet, Alan Oyarce, Jorge Fernandez, Rafael Tapia-Limonchi, Thomas Weitzel, Juan R. Tejedo, Venkatachalam Udhayakumar, Maria Isabel Jercic, Naomi W. Lucchi
Summary: This study identified a cluster of falciparum malaria cases in Chilean travelers returning from Nigeria, in which one patient experienced recrudescent malaria after oral treatment. Molecular analysis revealed mutations associated with atovaquone and proguanil resistance, highlighting the importance of molecular characterization in imported malaria cases.
AMERICAN JOURNAL OF TROPICAL MEDICINE AND HYGIENE
(2021)
Article
Chemistry, Multidisciplinary
Huiling Shao, Victor Adebomi, Angele Bruce, Monika Raj, Kendall N. Houk
Summary: This study involves a computational investigation of CyClick chemistry, a reaction that selectively forms cyclic peptides from linear peptide aldehydes without the use of catalysts or directing groups. The research explores the role of intramolecular hydrogen bonds (IMHBs) in promoting the reaction mechanism and highlights the importance of IMHBs in stabilizing intermediate states and controlling product stereoselectivity. The study also examines the effect of ring strain energy on the reaction, finding that low ring strain energy promotes the formation of more stable cyclic peptides.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
Xingtao Wang, Jiangshan Zhao, Yongwang Li, Xubin Zhang, Fumin Wang, Botao Wu, Tian Wang
Summary: Pincer ligand supported Ru-II chloride complexes can be used as non-mercury molecular catalysts for acetylene hydrochlorination. The catalytic mechanism and interaction between catalysts and reactants have been evaluated, indicating that the (pincer)(RuCl2)-Cl-II platform supports electrophilic proton-ruthenation of C2H2. Energy decomposition studies reveal the electron-rich property of the Ru-II center, leading to lower energetic barriers and favoring the electrophilic reaction mechanism. Improving the electron-donating ability of ligands can enhance the lowering of energetic barriers, enabling the design of non-mercury catalysts with milder reaction conditions and higher catalytic activity for acetylene hydrochlorination.
Article
Chemistry, Physical
Benjamin P. Charnay, Zhihao Cui, Melissa A. Marx, Joseph Palazzo, Anne C. Co
Summary: This study investigates the electrochemical reduction of aldehydes to alcohols as a pathway for converting CO2 to alcohols. Experimental results support the proposed mechanism of reducing acetaldehyde and propionaldehyde to ethanol and 1-propanol on a Cu catalyst. Notably, acetaldehyde is selectively reduced to ethanol on Cu, but not on Au, as supported by both experimental observations and DFT calculations.
Article
Chemistry, Multidisciplinary
Maciej Zaranek, Mateusz Nowicki, Piotr Andruszak, Marcin Hoffmann, Piotr Pawluc
Summary: Sodium trialkylborohydrides were confirmed as selective catalysts for hydrogermylation of aromatic alkenes. Addition of phenylgermane and diphenylgermane in the presence of 10 mol% NaHB(sec-Bu)3 showed high selectivity, producing beta-germylated products, in contrast to the hydrosilylation process. DFT calculations supported the mechanism proceeding through a trisubstituted germanide anion attacking the terminal vinyl carbon.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Gabriela Soffiati, Victor Y. Yukuhiro, Swathi P. Raju, Matheus B. C. De Souza, Leonardo Marquezini, Edison Z. da Silva, Pablo S. Fernandez, Miguel A. San-Miguel
Summary: We demonstrate that Pt(111) and Pt(100) can catalyze the oxidation of the secondary carbon of polyols to produce ketones. The addition of Bi increases the selectivity for ketone formation. In contrast, pure and Bi-modified Pt(110) only yield C3 molecules with oxidation on the primary carbon, but Bi modification enhances the activity. DFT calculations suggest that positively charged Bi adatoms facilitate the oxidation of the secondary carbon in the enediol-like intermediate, leading to the production of DHA.
Review
Chemistry, Inorganic & Nuclear
Haohua Chen, Yuanyuan Li, Song Liu, Qin Xiong, Ruopeng Bai, Donghui Wei, Yu Lan
Summary: Platinum has attracted significant attention in organometallic chemistry and plays a crucial role in various organic molecular activations, such as C-H activation and alkene activation, contributing to the understanding of general principles of platinum chemistry.
COORDINATION CHEMISTRY REVIEWS
(2021)
Editorial Material
Chemistry, Multidisciplinary
Fahmi Himo, Sam P. de Visser
Summary: The article discusses the use of the cluster approach in elucidating enzyme reaction mechanisms, highlighting its strengths and weaknesses, and advocates for its preference as the method of choice in investigating enzymatic reaction mechanisms.
COMMUNICATIONS CHEMISTRY
(2022)
Article
Chemistry, Physical
Xuemin Hu, Yuntong Sun, Shiying Guo, Jingwen Sun, Yongsheng Fu, Sheng Chen, Shengli Zhang, Junwu Zhu
Summary: A novel Ce1/3NbO3 perovskite is proposed as an efficient electrocatalyst for nitrogen reduction reaction (NRR), demonstrating high NRR performance in experimental tests. Mechanistic studies suggest that both Nb and Ce atoms play crucial roles in the NRR process.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Chemistry, Multidisciplinary
Prasad V. Bharatam, Minhajul Arfeen, Neha Patel, Priyanka Jain, Sonam Bhatia, Asit K. Chakraborti, Sadhika Khullar, Vijay Gupta, Sanjay K. Mandal
CHEMISTRY-A EUROPEAN JOURNAL
(2016)
Article
Biochemistry & Molecular Biology
Minhajul Arfeen, Rahul Patel, Tosif Khan, Prasad V. Bharatam
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2015)
Article
Chemistry, Multidisciplinary
Sheenu Abbat, Devendra Dhaked, Minhajul Arfeen, Prasad V. Bharatam
Article
Chemistry, Medicinal
Minhajul Arfeen, Shweta Bhagat, Rahul Patel, Shivcharan Prasad, Ipsita Roy, Asit K. Chakraborti, Prasad V. Bharatam
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2016)
Article
Chemistry, Organic
Nachiketa Chatterjee, Minhajul Arfeen, Prasad V. Bharatam, Avijit Goswami
JOURNAL OF ORGANIC CHEMISTRY
(2016)
Article
Chemistry, Medicinal
Shweta Bhagat, Minhajul Arfeen, Legesse Adane, Savita Singh, Prati Pal Singh, Asit K. Chakraborti, Prasad V. Bharatam
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2017)
Article
Chemistry, Multidisciplinary
Neha Patel, Minhajul Arfeen, Radhika Sood, Sadhika Khullar, Asit K. Chakraborti, Sanjay K. Mandal, Prasad V. Bharatam
CHEMISTRY-A EUROPEAN JOURNAL
(2018)
Article
Chemistry, Multidisciplinary
Shweta Bhagat, Minhajul Arfeen, Gourav Das, Neha Patel, Prasad V. Bharatam
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2019)
Article
Biochemistry & Molecular Biology
Shweta Bhagat, Minhajul Arfeen, Gourav Das, Mridula Ramkumar, Shabana Khan, Babu L. Tekwani, Prasad Bharatam
BIOORGANIC CHEMISTRY
(2019)
Article
Biochemistry & Molecular Biology
Hina Yousuf, Shahbaz Shamim, Khalid Mohammed Khan, Sridevi Chigurupati, Kanwal, Shehryar Hameed, Muhammad Naseem Khan, Muhammad Taha, Minhajul Arfeen
BIOORGANIC CHEMISTRY
(2020)
Article
Neurosciences
Vasudevan Mani, Minhajul Arfeen, Hussein M. Ali, Abdel-Moneim Hafez Abdel-Moneim, Maha Aldubayan, Ahmad Alhowail
Summary: Clobenpropit (CLO) has shown neuroprotective effects against LPS-induced cognitive deficits by improving memory behaviors, mitigating neuroinflammation, and restoring mitochondrial respiratory chain complex (MRCC) enzymes in mice.
Article
Chemistry, Medicinal
Vasudevan Mani, Syed Imam Rabbani, Ali Shariq, Palanisamy Amirthalingam, Minhajul Arfeen
Summary: This study found that piracetam (PIRA) can significantly reduce doxorubicin (DOX)-induced cognitive deficits in a rat model. It achieves this by reducing acetylcholinesterase (AChE) levels, suppressing neuroinflammatory mediators, decreasing pro-apoptotic proteins, and reducing oxidative stress.
Article
Plant Sciences
Vasudevan Mani, Minhajul Arfeen, Devendra Kumar Dhaked, Hamdoon A. Mohammed, Palanisamy Amirthalingam, Hossam A. Elsisi
Summary: Islamic literature has shown that daily consumption of Ajwa dates can treat various chronic diseases. This study investigated the neuroprotective effect of methanolic Ajwa seed extract (MASE) on LPS-induced cognitive deficits. The results demonstrated that MASE reversed LPS-induced memory impairment, increased acetylcholine levels, and reduced neuroinflammatory markers in the rat brain. These findings contribute to the discovery of drugs for neuroinflammation-related neurodegenerative diseases.
Article
Chemistry, Multidisciplinary
Deepika Kathuria, Minhajul Arfeen, Apoorva A. Bankar, Prasad V. Bharatam
JOURNAL OF CHEMICAL SCIENCES
(2016)
Article
Chemistry, Multidisciplinary
Michal Novotny, Matus Dubecky, Frantisek Karlicky
Summary: This paper investigates the accuracy of different DFT-based computational approaches in calculating the equilibrium lattice constants and exfoliation energy of hexagonal boron nitride (h-BN). The results are compared with experiments and reference QMC calculations to evaluate the accuracy of these computational methods.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Luigi Crisci, Federico Coppola, Alessio Petrone, Nadia Rega
Summary: The charge transfer dynamics in asymmetrically substituted indenotetracene molecules upon photo-excitation were investigated using real-time time-dependent density functional theory simulations. The study found that the electron-donating character of the substituents affects the overall electronic energy spacing and ultrafast charge transfer dynamics.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Vasilii Korotenko, Hendrik Zipse
Summary: The stability of various radicals and molecules has been studied using different theoretical methods, and good correlations between theoretical calculations and experimental results have been found. The effects of hydrogen bonding interactions on the stability of oxygen-centered radicals have also been investigated.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2024)
Article
Chemistry, Multidisciplinary
Oleg Egorov, Michael Rey, Dominika Viglaska, Andrei V. Nikitin
Summary: In this work, the rovibrational energy levels of four isotopologues of methylene were calculated using a new accurate ab initio potential energy surface. The accuracy of the calculations was improved by considering scalar relativistic effects, DBOC, and high-order electronic correlations. For the first time, all available experimental rovibrational transitions were reproduced with high accuracy, without any empirical corrections.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2024)