Article
Multidisciplinary Sciences
Yan Li, Chao Shi, Lin Li, Guoju Yang, Junyan Li, Jun Xu, Qinfen Gu, Xingxing Wang, Ji Han, Tianjun Zhang, Yi Li, Jihong Yu
Summary: This study unraveled the mechanism of template-regulated distribution of isolated SiO4 tetrahedra in silicoaluminophosphate zeolite SAPO-35 through high-throughput computations and state-of-the-art characterization techniques, opening up a new avenue for the discovery of promising zeolite catalysts with optimal SiO4 distribution.
NATIONAL SCIENCE REVIEW
(2022)
Article
Chemistry, Multidisciplinary
Maria Drosou, Georgia Zahariou, Dimitrios A. Pantazis
Summary: The study reveals that the tetramanganese-calcium cluster of the oxygen-evolving complex in photosystem II adopts orientational Jahn-Teller isomeric forms in the resting state, which explains previous spectroscopic observations and establishes the functional role of this isomerism in the catalytic process.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Inorganic & Nuclear
Cole Carter, Yosi Kratish, Tobin J. Marks
Summary: This study reports the synthesis and characterization of a highly conjugated bisferrocenyl pyrrolediimine ligand, Fc(2)PyrDIH (1), and its trinuclear complexes with rare earth ions-(Fc(2)PyrDI)M(N(TMS)(2))(2) (2-M, M = Sc, Y, Lu, La). The impact of rare earth ionic radius on NIR charge transfer excitations was revealed through crystal structures, nuclear magnetic resonance (NMR) spectra, and ultraviolet/visible/near-infrared (UV/vis-NIR) data, which were in good agreement with DFT calculations. The rotational freedom of the ferrocenes moieties in the complexes was locked due to ligand-ligand repulsions, leading to ionic radius-dependent geometric differences that increasingly influence orbital overlap.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Robin Bernhardt, Marick Manrho, Jennifer Zablocki, Lukas Rieland, Arne Lutzen, Manuela Schiek, Klaus Meerholz, Jingyi Zhu, Thomas L. C. Jansen, Jasper Knoester, Paul H. M. van Loosdrecht
Summary: By studying aggregated n-butyl anilino squaraines, we found that structural disorder affects the generation of red- and blue-shifted peaks, as well as the absence of photoluminescence in the aggregates.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Chao-Jiang Zhang, Filiberto Ortiz-Chi, Xi-Ling Xu, Hong-Guang Xu, Gabriel Merino, Wei-Jun Zheng
Summary: The study explored the structures of C2Al4-/0 and C(2)Al(5)(-/0) using different techniques. It was found that C2Al4- has a boat-like structure consisting of a C-2 unit surrounded by four aluminum atoms. In contrast, the neutral C2Al4 species has a planar structure with two ptC units. The most stable isomer of C2Al5- adopts a D-3h symmetry with the C(2) unit interacting with five aluminum atoms.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Jipan Yu, Kang Liu, Qunyan Wu, Bin Li, Xianghe Kong, Kongqiu Hu, Lei Mei, Liyong Yuan, Zhifang Chai, Weiqun Shi
Summary: This study investigates the covalence of actinide complexes by introducing 2-phosphaethynolate anion into the precursors of uranium and thorium complexes. The synthesis and characterization of the resulting uranium and thorium phosphaethynolate species were achieved through various spectroscopic methods. Computational analyses revealed differences in covalent bond properties between the U-O bond and Th-O bond, with uranium showing more 5f orbital contribution.
CHINESE JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Philipp Erdmann, Lutz Greb
Summary: The global Lewis acidity and effective Lewis acidity often have poor correlation, mainly due to the influence of deformation energy. Through theoretical and experimental analysis, the relationship between global Lewis acidity and effective Lewis acidity is identified.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Inorganic & Nuclear
Alexander Poecheim, Lena Albers, Thomas Mueller, Judith Baumgartner, Christoph Marschner
Summary: The reaction of a 3,4-diphenylsilole with neopentasilanyl groups attached to the 2- and 5-positions did not result in the expected silanide formation, but instead yielded a silole allylic anion. This allylic anion undergoes further reaction by adding to a neighboring phenyl group, which then transfers a proton to the 2-position of the silole ring.
DALTON TRANSACTIONS
(2021)
Article
Chemistry, Multidisciplinary
Xia Wang, Zeyu Liu, Jiaojiao Wang, Tian Lu, Weiwei Xiong, Xiufen Yan, Mengdi Zhao, Mesias Orozco-Ic
Summary: In this study, the electronic structure and bonding characteristics of C18Br6, a stable precursor of cyclo[18]carbon (C-18), were characterized using MO, DOS, BO, and IRI analyses. The delocalization of pi(out)- and pi(in)-electrons in bonding regions was examined using LOL and ELF. The aromaticity was investigated through magnetic response analysis, which demonstrated that C18Br6 has lower aromaticity than C-18 due to the blocking of pi(in)-conjugation by the -Br substituents.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Weitang Li, Zigeng Huang, Changsu Cao, Yifei Huang, Zhigang Shuai, Xiaoming Sun, Jinzhao Sun, Xiao Yuan, Dingshun Lv
Summary: Quantum computing has great potential in predicting chemical properties, but accurately simulating large realistic molecules remains challenging due to limitations of quantum hardware. This study proposes a method to overcome these limitations and demonstrates the potential of near-term quantum computers in solving real chemical problems.
Article
Chemistry, Multidisciplinary
Sourav Kar, Subhash Bairagi, Jean-Francois Halet, Sundargopal Ghosh
Summary: Although Lipscomb predicted in 1977 that supra-icosahedral boron clusters would be viable, their synthesis has been hindered by the lack of suitable synthetic methodologies. This study reports the first examples of open 16-vertex oblato-hypotitanaborane clusters [(Cp*Ti)(2)B14H17R] (1: R = H; 2: R = Me) with a non-Wadean 19-skeletal-electron-pair count. Interestingly, these clusters exhibit a six-membered [Ti2B4] open face, which could potentially lead to the formation of closo-19-vertex clusters.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Ruslan D. Yamaletdinov, Yaroslav A. Nikiforov, Lyubov G. Bulusheva, Alexander V. Okotrub
Summary: This paper introduces a successful approach for generating partially fluorinated graphene structures and identifies general structural patterns and conditions for achievement through data analysis. Additionally, a GenCF code is provided to facilitate further research on fluorinated graphene.
Article
Chemistry, Multidisciplinary
Yuki Sakamoto, Shoko Kikkawa, Satoshi Yokojima, Nobuyuki Matsushita, Shinichiro Nakamura
Summary: The electronic structure and bonding formation of [PtL2](2)Cl-2·6H2O crystal were studied using theoretical calculations. The study reveals that the dimer formation prefers a singlet state and the Pt Pt interaction is explained by face-to-face bonding between ligands and partial oxidation. This study highlights the nature of the electronic structure of stacked radical monocations in Pt complex dimer.
Article
Physics, Multidisciplinary
R. D. Gonzalez Betancourt, J. Zubac, R. Gonzalez-Hernandez, K. Geishendorf, Z. Soban, G. Springholz, K. Olejnik, L. Smejkal, J. Sinova, T. Jungwirth, S. T. B. Goennenwein, A. Thomas, H. Reichlova, J. Zelezny, D. Kriegner
Summary: A spontaneous anomalous Hall signal was observed in an epitaxial film of MnTe, a semiconductor with collinear antiparallel magnetic ordering and zero net magnetization, even in the absence of an external magnetic field. The anomalous Hall effect originates from the unconventional phase with strong time-reversal symmetry breaking and alternating spin polarization. The anisotropic crystal environment of Mn atoms, caused by nonmagnetic Te atoms, plays a vital role in establishing the unconventional phase and generating the anomalous Hall effect.
PHYSICAL REVIEW LETTERS
(2023)
Article
Materials Science, Multidisciplinary
Paulo E. Faria Junior, Koen A. de Mare, Klaus Zollner, Kyo-hoon Ahn, Sigurdur I. Erlingsson, Mark van Schilfgaarde, Karel Vyborny
Summary: An effective model for the valence band of hexagonal manganese telluride is derived, showing that the splitting of the band at the A point is enhanced when magnetic moments rotate out of the basal plane. Experiments on Li-doped MnTe have observed an inversion of magnetocrystalline anisotropy, supporting the unusual sensitivity of the semiconductor band structure to magnetic order.
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
Environmental Sciences
Carmencita Lavado-Meza, Leonel De la Cruz-Cerron, Gregorio Cisneros-Santos, Alex H. De la Cruz, Julio Angeles-Suazo, Juan Z. Davalos-Prado
Summary: Agro-industrial waste biosorbents of arabica-coffee and theobroma-cocoa have been characterized and tested, showing high adsorption capacity for Pb(II) and good reusability.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Chemistry, Physical
M. Merced Montero-Campillo, Ibon Alkorta, Otilia Mo, Jose Elguero, Manuel Yanez
Summary: The structures, bonding, and stability of (MF2)(m):(M ' F-3)(n) (M = Be, Mg; M ' = B, Al; m = 0,1,2; n = 0,1,2) clusters were studied. Replacing first-row elements with second-row elements led to changes in bonding enthalpies and the formation of more stable structures in trimers and tetramers. The electronic environment around each monomer did not significantly change with the nature of the monomers or the size of the cluster. It was found that the stability of larger clusters can be predicted based on the values obtained for smaller ones.
Article
Biochemistry & Molecular Biology
Carmencita Lavado-Meza, Leonel De la Cruz-Cerron, Yvan J. O. Asencios, Francielle Candian Firmino Marcos, Juan Z. Davalos-Prado
Summary: Arabica-coffee and Theobroma-cocoa agroindustrial wastes were treated with NaOH to efficiently remove Pb(II) from aqueous media. The biosorbents exhibited significantly higher Pb(II) adsorption capacities compared to untreated wastes and other similar agro-industrial biosorbents. The optimal conditions for Pb(II) adsorption were found to be a pH between 4 and 5 with a biosorbent dose of 2 g center dot L-1. The adsorption process was found to be chemisorption with a monolayer mechanism.
Article
Biochemistry & Molecular Biology
Carmencita Lavado-Meza, Leonel De la Cruz-Cerron, Carmen Lavado-Puente, Julio Angeles-Suazo, Juan Z. Davalos-Prado
Summary: A new biosorbent Nostoc commune modified with NaOH has been developed and tested for efficient removal of Pb(II) from water. The adsorption capacity of the biosorbent was found to be higher than other reported biosorbents. Structural and morphological characterization revealed that the modified biosorbent had more porous surfaces and functional adsorption groups. The optimal conditions for Pb(II) adsorption were determined to be pH 4.5 and 5.5 with a biomass dose of 0.5 g L-1. The adsorption process followed Freundlich isotherm model and pseudo-second order kinetics, indicating chemisorption on the heterogeneous surfaces of the biosorbent. The thermodynamic parameters confirmed the feasibility and spontaneity of the adsorption process. NCM showed good regeneration capability and high removal efficiency for both Pb and Ca from real wastewater.
Article
Chemistry, Physical
Ofelia B. Ona, Maxime Ferrer, Diego R. Alcoba, Alicia Torre, Luis Lain, Gustavo Massaccesi, Douglas J. Klein, Ibon Alkorta, Jose Elguero, Josep M. Oliva-Enrich
Summary: This study extends the one-to-one structural correspondence between conjugated hydrocarbons and boranes to pure conjugated carbon systems. The stability of the icosahedral structure of B60F60 may be attributed to attractive interactions between the inner fluorine atoms of the cage.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2023)
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
Thermodynamics
Juan Z. Davalos, Arminda Tirado, Violeta Romero, Gregorio Cisneros, Francisco Gamarra
Summary: The structural, thermal, and energetic properties of quinoa, kiwicha, and kaniwa flours were studied. It was found that quinoa and kiwicha flours have greater structural similarity, while kaniwa flour has higher thermal stability and net calorific value.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2023)
Article
Biochemistry & Molecular Biology
Carmencita Lavado-Meza, Miguel C. Fernandez-Pezua, Francisco Gamarra-Gomez, Elisban Sacari-Sacari, Julio Angeles-Suazo, Juan Z. Davalos-Prado
Summary: In this study, NaOH-modified cladodes of Opuntia ficus indica (OFICM) were synthesized and used as biomass for the removal of Pb(II) and/or Cd(II) from water. The adsorption capacity of OFICM was significantly higher than that of unmodified OFIC, especially at pH 4.5. The presence of Pb(II) had a strong inhibitive effect on the adsorption of Cd(II) in a binary system. Characterization techniques revealed that the metals were adsorbed on the surface of OFICM, which contained functional groups such as C-O, C=O, and COO-. The adsorption processes followed pseudo-second-order kinetics, and the equilibrium data were well described by Langmuir and modified-Langmuir models for single and binary systems, respectively. OFICM could be efficiently regenerated using a 0.1 M HNO3 eluent.
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
Jose F. Marco, Juan Z. Davalos-Prado, Drahomir Hnyk, Josef Holub, Ofelia B. Ona, Diego R. Alcoba, Maxime Ferrer, Jose Elguero, Luis Lain, Alicia Torre, Josep M. Oliva-Enrich
Summary: High-level quantum-chemical computations were performed in combination with Mo??ssbauer and X-ray photoelectron spectroscopies to investigate the geometric and electronic structure of the paramagnetic salt [Fe(1,2-C2B9H11)2]Cs = FeSanCs. Comparisons between experimental 57Fe isomer shifts and quadrupole splitting parameters and theoretical predictions showed good agreement. The presence of two sets of Cs(3d) doublets in the XPS spectrum indicated the existence of two different chemical environments for Cs due to the easy movement of the Cs(+) cation around the sandwich complex.
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
Biochemical Research Methods
Maria A. Patras, Juan Z. Davalos, Nikolai Kuhnert
Summary: The fragmentation mechanism of D-glucose was investigated using two different techniques: collision-induced dissociation (CID) and infrared multiphoton dissociation (IRMPD), with the use of isotopomers. Individual fragmentation pathways were studied at MS2 and MS3 levels. A complete fragmentation landscape of D-glucose was proposed, revealing the complexity of gas phase dissociation of this multifunctional molecule and its implications for structure analysis of complex carbohydrates.
JOURNAL OF MASS SPECTROMETRY
(2023)
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)
