Article
Chemistry, Multidisciplinary
Wei Su, Thayalan Rajeshkumar, Libo Xiang, Laurent Maron, Qing Ye
Summary: In this contribution, uranium complexes with a pendant borate or borane moiety were synthesized and investigated. Complexes 3 and 4, bearing a pendant borane group, represent the first examples of uranium complexes with a pendant borane Lewis acid. The study showed that complex 3 is capable of CO activation and abnormal CO 1,2-insertion reaction, highlighting the importance of the pendant borane moiety.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Inorganic & Nuclear
Vipulan Vigneswaran, Preshit C. Abhyankar, Samantha N. MacMillan, David C. Lacy
Summary: This study synthesized reactive, aromatized 18-electron manganese complexes through Dehydrohalogenation reactions and investigated their reactions with H-2 and various electrophiles. Several of these complexes exhibited atypical binding modes and reactivity, showing diverse behaviors.
Article
Chemistry, Physical
Shange Mei, Wanzhen Liang
Summary: To understand the mechanism of CO electrochemical reduction on Cu(111), we performed first principles calculations on the two electrocatalytic reactions, with the inclusion of solvent effect and constant potential. By using the electrochemical nudged elastic band (eNEB) method, we located the transition states of the two reactions under constant potential conditions. The charge effect in the reactions was analyzed through charge correction in the constant potential model and Bader charge analysis. Furthermore, we discovered that the COH* reaction pathway is only present within a specific potential range when using the implicit solvent model.
Article
Materials Science, Multidisciplinary
Ali Arab
Summary: The interaction between CO and RhxCu4-x nanoclusters mainly originates from the cluster ->(CO)π-back-donation, with different cluster atomic orbitals required for adsorption at bridge and top sites.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Environmental Sciences
Yue-Xu Jiang, Lai-Xin Zhou, Li-Li Yang, Qing-Song Huang, Hua Xiao, Da-Wei Li, Yu-Meng Zhou, Yue-Gu Hu, En-Jie Tang, Ya-Fei Li, Ai-Ling Ji, Peng Luo, Tong-Jian Cai
Summary: This study investigated the relationship between short-term ambient carbon monoxide (CO) exposure and hospitalization costs for bronchitis patients in Chongqing, China. The results showed a positive association between CO and hospitalization costs, with the strongest correlation seen at a lag of 0-15 days. Stratified analysis revealed that this association was more obvious among males, the elderly, those with comorbidities, and during warm seasons. The study highlights the importance of controlling CO exposure to reduce the medical burden on bronchitis patients and suggests considering susceptible subpopulations when setting air quality standards and preventive measures.
ENVIRONMENTAL RESEARCH
(2022)
Article
Engineering, Chemical
M. Zanini, E. A. Poggio Fraccari, F. Minotti, D. Grondona
Summary: Non-thermal plasma technology is of great interest for various environmental applications. This study investigated a trielectrode non-thermal plasma reactor for CO removal in a N2 atmosphere, both experimentally and theoretically. The reactor combined a DBD with a remote third electrode to extend the plasma region. A theoretical model predicting reactor efficiency based on possible chemical reactions involved in CO degradation was applied and showed good agreement with experimental values. The production of NCO radicals was identified as the most relevant reaction, with the byproducts NO and NO2 detected experimentally.
CHEMICAL ENGINEERING SCIENCE
(2023)
Article
Chemistry, Organic
Wenlong Ren, Mingzhou Wang, Jianqiong Guo, Jintao Zhou, Jianxiao Chu, Yuan Shi, Yian Shi
Summary: A regioselective Pd-catalyzed hydrocarboxylation of terminal olefins with HCOOH is described. A wide variety of branched carboxylic acids can be obtained easily under mild reaction conditions with high regioselectivities. The operation of the reaction is simple and does not require handling toxic CO. The ligand and LiCl play important roles in reaction reactivity and selectivity.
Article
Chemistry, Multidisciplinary
Kazuyuki Ishii, Kei Yokomori, Kei Murata, Seiji Nakamura, Kyoko Enomoto
Summary: This report demonstrates the organic vapor-induced dissolution of molecular salts, similar to the deliquescence caused by water vapor. Systematic experiments show that appropriate organic deliquescent reactions to volatile organic compounds can be designed based on the principle of "like dissolves like". These phenomena are useful for developing agents to collect various volatile organic compounds.
Review
Pharmacology & Pharmacy
Kinga Krukowska, Marcin Magierowski
Summary: Gastrointestinal tract cancers present a challenge for researchers in terms of finding effective molecular agents for targeted therapies. Ongoing clinical trials offer new perspectives, but long-term treatments remain unsuccessful. Novel pharmacological and molecular approaches are being studied for the prevention and treatment of GI cancers. Additionally, pharmacological tools that release carbon monoxide have shown therapeutic properties in treating GI pathologies.
BIOCHEMICAL PHARMACOLOGY
(2022)
Article
Chemistry, Applied
Marcel Annereau, Franck Martial, Jeremy Forte, Geoffrey Gontard, Sebastien Blanchard, Heloise Dossmann, Michele Salmain, Vincent Corce
Summary: A series of manganese(I) tricarbonyl complexes were synthesized and characterized, which could be easily obtained from a common dimeric structure. These complexes, when reacted with imidazole derivatives, led to the formation of monomeric complexes with various functional groups. Photoactivation of these complexes resulted in the release of CO, with the mechanism of CO release explored through spectroscopic and computational methods. A manganese complex containing a more elaborate imidazole ligand was successfully synthesized, allowing for its direct incorporation in peptides.
APPLIED ORGANOMETALLIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Ya-Hong Yao, Xian-Jin Zou, Yuan Wang, Hui-Yi Yang, Zhi-Hui Ren, Zheng-Hui Guan
Summary: The study presented a palladium-catalyzed highly enantioselective Markovnikov hydroxycarbonylation method for the synthesis of carboxylic acids, allowing for a wide range of functional group tolerance and providing a facile and atom-economical approach to 2-arylpropanoic acids.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Energy & Fuels
Yingying Zhang, Baojuan Dou, Xiao Liu, Honglei Fan, Chunyu Geng, Xingchen Liu, Jie Chang, Qinglan Hao, Xin Hu, Yong Yang, Yongwang Li, Botao Teng
Summary: To purify and recycle the low-carbon alcohols and acids in wastewater, a green and efficient method using activated carbon adsorption-desorption was studied. The adsorption capacity of different alcohols and acids was found to be closely related to the pore and surface properties of activated carbon. Experimental and theoretical results showed that methanol, ethanol, and acetic acid had strong adsorption capacities in ultra-micropores, while the adsorption capacity of pentanol was determined by the surface area. Additionally, the adsorption capacities of C3-C4 alcohols and acids correlated with microporous volume and surface area.
Article
Multidisciplinary Sciences
Jiang Li, Jiazhen Wu, Sang-won Park, Masato Sasase, Tian-Nan Ye, Yangfan Lu, Masayoshi Miyazaki, Toshiharu Yokoyama, Tomofumi Tada, Masaaki Kitano, Hideo Hosono
Summary: This research discovers that the topological insulator bismuth selenide can serve as an efficient catalyst for the oxidative carbonylation reaction to synthesize urea derivatives at low temperatures. The topological surface states of bismuth selenide facilitate the activation of dioxygen, leading to higher reaction activity and yield compared to noble metal catalysts.
Review
Biochemistry & Molecular Biology
Yoon Kyung Choi, Young-Myeong Kim
Summary: Heme oxygenase and its metabolites have dual roles in neurovascular diseases, potentially causing cytotoxic ferroptosis via iron accumulation, but also exhibiting regenerative potential and neurovascular protective effects through CO-mediated signaling pathway, antioxidant properties of bilirubin, and iron-mediated ferritin synthesis.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Pharmacology & Pharmacy
Ching-Yi Cheng, Yu-Hsu Chen, Thi Thuy Tien Vo, Ying Chui Hong, Ching-Shuen Wang, Quang Canh Vo, Han-Chin Chou, Ting-Wei Huang, I-Ta Lee
Summary: This study found that CO-RMs CORM-2 can prevent LTA-stimulated HGFs from increasing VCAM-1 and ICAM-1 expression and promoting monocyte adhesion by inhibiting TLR2/MyD88/TRAF6 and PI3K/Akt/NADPH oxidase/ROS signaling pathways.
BIOCHEMICAL PHARMACOLOGY
(2022)
Article
Chemistry, Multidisciplinary
Manuel Yanez, Filiberto Ortiz-Chi, Gabriel Merino, Ibon Alkorta
Summary: The interaction between ammonia and Be-n clusters (n < 1-10) was investigated using density functional theory and ab initio calculations. The results show that regardless of the cluster size, the ammonia structure and the Be cluster structure are not preserved due to the dissociation of N-H bonds and the migration of hydrogen atoms towards available Be atoms. This migration leads to the formation of stable Be-H bonds and enhances the strength of Be-N bonds. The most stable complex is formed with the beryllium trimer, which contains three N-Be and three Be-H bonds.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Rezvan Gholami, Mohammad Solimannejad
Summary: This study presents the sensing properties of B24O24 nanocage towards urea/creatinine molecules using density functional theory (DFT) at GGA/PBE/DNP computational level. The adsorption of urea/creatinine molecules significantly affects the B24O24 nanocage, making it a potential sensor for creatinine molecules and a disposable urea sensor. This nanocage shows promise for urea removal due to its desirable adsorption energy.
STRUCTURAL CHEMISTRY
(2023)
Article
Chemistry, Physical
Paul L. A. Popelier, Ibon Alkorta
Summary: The aim of this study is to experimentally connect the interatomic exchange-correlation energy with the energy decomposition method IQA. The nuclear magnetic resonance (NMR) J-coupling constant 3J(H,H ') is identified as a suitable experimental quantity due to its strong correlation with QTAIM's delocalization index (DI). By investigating the correlations between 3J(H,H ') and a relevant dihedral angle in several compounds, it is concluded that the inter-hydrogen exchange-correlation energy Vxc(H,H ') shows the best agreement with experiment, especially when multiplied with the internuclear distance RHH '.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Editorial Material
Chemistry, Physical
Ibon Alkorta, John M. C. Plane, Jose Elguero, Juan Z. Davalos, A. Ulises Acuna, Alfonso Saiz-Lopez
Summary: In this study, the authors address the argument raised in a previous comment regarding the energy of the NO3 radical and its impact on the reaction profiles of the NO3 radical with various compounds. They used 49 DFT functionals to obtain the optimized geometry of the NO3 radical and compared the results from different functionals. The thermodynamic values of three reactions were calculated using the functionals with smaller errors and compared with experimental data. The authors also recalculated the barriers of the reactions using these functionals and observed a difference of 10.5 kJ mol(-1) compared to the results obtained with the M08HX functional.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Ibon Alkorta, Anthony Legon
Summary: The reduced nucleophilicities of axially symmetric molecules B were determined using the equation D-e/sigma(min) = N-B/sigma(min)) E-XY = (sic)E-XY. Graphs of D-e/sigma(min) versus E-XY for different groups of B showed straight lines through the origin, indicating a common (reduced) nucleophilicity for each group.
Article
Chemistry, Physical
Marta Delgado Gomez, Marco Marazzi, Jose Elguero, Maxime Ferrer, Ibon Alkorta
Summary: Theoretical chemistry was used to design a system based on ammonia boranes catalyzed by pyrazoles for the production of dihydrogen as clean fuel. The reactivity of ammonia borane and cyclotriborazane with different pyrazole catalysts was investigated. The results suggest a catalytic cycle in which ammonia borane can store and produce dihydrogen and amino borane, and amino borane can trimerize to produce cyclotriborazane that can also generate dihydrogen. This study proposes a progress in using environmentally sustainable (metal free) catalysts to efficiently extract dihydrogen from small B-N bonded molecules.
Article
Engineering, Chemical
Eduardo J. Cueto-Diaz, Alberto Castro Muniz, Fabian Suarez Garcia, Ibon Alkorta, Maria Pilar Valles Gonzalez, Eva Mateo-Marti
Summary: Carbon dioxide solid sorbents produced from mesoporous functionalized silica microparticles (SBA-15) were theoretically studied using density functional theory and empirically evaluated for their CO2 adsorption capacity. Different types of organosilyl groups were tested, and SBA-15 bearing (3-aminopropyl)triethoxysilane (APTES) showed significant enhancement in CO2 adsorption compared to pristine SBA-15. The maximum adsorption capacity under conditions relevant to CO2 capture was increased from 0.34 mmol/g (SBA-15) to 1.15 mmol/g (SBA-15@NH2).
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2023)
Article
Chemistry, Physical
Ibon Alkorta, Anthony Legon
Summary: The strength of binding in hydrogen-bonded complex B & BULL;& BULL;& BULL;HX can be determined by measuring the equilibrium dissociation energy D(e) and through properties of components B and HX. By comparing calculated D(e) values with those obtained from the proposed equation, it is shown that the equation leads to accurate results in general.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Multidisciplinary Sciences
Maxime Ferrer, Ibon Alkorta, Jose Elguero, Josep M. Oliva-Enrich
Summary: The reactivity of B3P3-doped hexa-cata-hexabenzocoronene (B3P3-NG) towards carbon dioxide was studied. It was found that the compound can capture multiple CO2 molecules due to its poly-cyclic Frustrated Lewis Pair system.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Multidisciplinary
Ibon Alkorta, Jose Elguero
Summary: This work theoretically examines the migration of borane groups between nitrogen atoms of pyrazolyl rings. BH2 pyrazol-1-yl derivatives were used as a model to study the effects of substituents on the pyrazole ring. The interacting quantum atoms methodology was employed to analyze the energy partitioning and mutual interaction between pyrazole and BH2 group.
HELVETICA CHIMICA ACTA
(2023)
Article
Chemistry, Inorganic & Nuclear
Carlos Martin-Fernandez, Maxime Ferrer, Ibon Alkorta, M. Merced Montero-Campillo, Jose Elguero, Marcos Mandado
Summary: Multiply charged complexes bound by noncovalent interactions have been studied in organic and main group inorganic systems. In this work, we investigate similar complexes in organometallic systems containing transition metals and provide insights into their existence. Our results reveal that carboxylic acid-containing dimers are more strongly bonded and have higher barriers to dissociation compared to amide ones, and cationic complexes are more stable than anionic ones. Additionally, we report a symmetric proton transfer in the metastable phase.
INORGANIC CHEMISTRY
(2023)
Article
Pharmacology & Pharmacy
Rezvan Rahimi, Mohammad Solimannejad
Summary: In this study, the drug-carrying and detecting properties of carmustine anticancer drug using a pure B3O3 sheet were investigated using periodic density functional theory. The results showed that loading the drug on the sheet resulted in a reduction of the band gap, enabling efficient drug detection. The adsorption energy values confirmed the stable interaction between the drug and the sheet, and molecular dynamics analysis revealed the release of the drug near tumor cells for targeted therapy.
JOURNAL OF DRUG DELIVERY SCIENCE AND TECHNOLOGY
(2023)
Article
Chemistry, Physical
Maxime Ferrer, Ibon Alkorta, Jose Elguero, Josep M. Oliva-Enrich
Summary: A theoretical study was conducted to investigate the reaction between several borataacenes and CO2. The study explored the influence of a counterion, cation complexation, and solvent effects. The computational results successfully predicted the observed syn/anti selectivity.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Otilia Mo, M. Merced Montero-Campillo, Manuel Yanez, Ibon Alkorta, Jose Elguero
Summary: In this study, the common bonding patterns in pure and mixed clusters of beryllium and magnesium derivatives were explored using chemical bonding tools. The results showed interesting differences in stability sequences between hydrides and fluorides/chlorides in dimers. Additionally, trimers exhibited peculiarities associated with compact trigonal cyclic structures competing in stability with more conventional hexagonal and linear forms. This study provides insights into previously unexplored structures.
Article
Chemistry, Physical
Ibon Alkorta, Anthony Legon
Summary: In this study, the nucleophilicities of methane, ethane, cyclopropane, ethyne, and ethene acting as Lewis bases were determined through experimental and computational methods. The inductive effect of the methyl group when ethyne is methylated was also investigated.
CHEMICAL PHYSICS LETTERS
(2023)
