Article
Chemistry, Inorganic & Nuclear
David Yubero Valdivielso, Christian Kerpal, Wieland Schoellkopf, Gerard Meijer, Andre Fielicke
Summary: A series of saturated ruthenium cluster carbonyls have been synthesized and characterized by infrared spectroscopy. Their size-specific IR spectra in the regions of carbonyl stretch vibration and Ru-C-O bending modes are obtained. The structures of these cluster carbonyls are assigned based on density functional calculations. Different activated CO ligands are identified in these cationic cluster carbonyls, ranging from terminal ligands to symmetrically bridging CO ligands with varying degrees of interaction with additional Ru atoms.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Physical
C. J. Weststrate, J. W. Niemantsverdriet
Summary: The adsorbate overlayer structures formed by CO on highly covered Co(0001) were investigated, and a new structure model was proposed. Different structures were found at different CO coverages, and the formation of structures was influenced by temperature and CO chemical potential. These findings are important for the characterization of catalyst surfaces.
JOURNAL OF CATALYSIS
(2022)
Article
Chemistry, Physical
Martin Andreas Robert George, Otto Dopfer
Summary: Radical cations of diamondoids are important intermediates in functionalization reactions and can be influenced by solvent at the molecular level. In this study, microhydrated radical cation clusters of adamantane were characterized using infrared photodissociation spectroscopy. The acidity of the proton of the cation and the role of hydration were investigated through frequency shifts and theoretical calculations. The spectroscopic insights provided important information about the chemical reactivity and reaction mechanism of diamondoid radical cations in aqueous solution.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Carlos Daniel Galindo-Uribe, Patrizia Calaminici, Heriberto Cruz-Martinez, Domingo Cruz-Olvera, Omar Solorza-Feria
Summary: A first-principle systematic study of (Pt3Cu)(n) clusters was conducted, revealing that the most stable structures prefer low spin multiplicities and Cu atoms tend to localize inside the clusters. These clusters tend to form octahedra moieties, with dissociation energies and electron affinities increasing as the number of Pt3Cu units grows while the ionization potential decreases.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Spectroscopy
Kazuhiko Ohashi, Hayato Takeshita
Summary: The study utilizes infrared spectroscopy and quantum chemical calculations to investigate the interactions between Co2+ and DMF in solution. It is found that Co2+ exerts a significant influence on the vibrational frequencies of DMF molecules compared to ClO4-. Additionally, the formation of specific ion pairs in the solution is suggested but difficult to confirm experimentally, indicating a potential coexistence of solvent-shared ion pairs.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Multidisciplinary
Shihu Du, Haiyan Han, Yongliang Yan, Yantao Lv, Zhihui Fan, Xiuhong Liu, Xiaoqing Liang, Hua Xie, Zhi Zhao, Ruili Shi
Summary: The configurations and intrinsic electronic properties of heteronuclear transition metal dioxide carbonyl anions Ni2TiO2(CO)(n)(-) (n = 2-4) in the gas phase were investigated. The addition of CO enhances the binding of electrons. The ground state structures of Ni2TiO2(CO)(n)(-) (n = 2-4) show that a quasi-line formation of three transition metal atoms (one Ti and two Ni) is favored, and the interaction between Ni and C weakens as the cluster size increases. The extra electron enrichment is observed on O atoms attached to Ti, indicating a strong interaction between Ti and O atoms. This work provides insight into the configuration and electronic properties of nickel-titanium dioxide carbonyl anions with potential application in CO adsorption on alloy surfaces/interfaces.
Article
Chemistry, Multidisciplinary
Chong Wang, Chang-Yi Tian, Ya Zhao, Shuai Jiang, Tiantong Wang, Huijun Zheng, Wenhui Yan, Gang Li, Hua Xie, Jun Li, Han-Shi Hu, Xueming Yang, Ling Jiang
Summary: In this study, the infrared-vacuum ultraviolet (IR-VUV) spectroscopic identification of highly-coordinated carbonyl compounds, Sc(CO)(7) and TM(CO)(8) (TM=Y, La), was reported. The structures of Sc(CO)(7) and TM(CO)(8) were determined to be C-2v and D-4h, respectively. The formation of Sc(CO)(7) and TM(CO)(8) (TM=Y, La) in the gas phase was found to be thermodynamically exothermic and kinetically facile. This research provides new insights into the design and chemical control of compounds with unique structures and properties.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Energy & Fuels
Eri Fumoto, Shinya Sato, Yuki Kawamata, Yoshihito Koyama, Takuya Yoshikawa, Yuta Nakasaka, Teruoki Tago, Takao Masuda
Summary: FT-IR spectroscopy was used to examine the carbonyl functional groups in lignin-derived fractions. The absorption spectrum of carbonyl in these fractions was observed at 1707 cm(-1). The amount of carbonyl in the lignin-derived fraction was estimated using DMSO-d6 solutions of model carbonyl compounds analyzed by FT-IR, indicating that approximately 20% of oxygen in the fraction was from carbonyl functional groups.
Article
Chemistry, Multidisciplinary
Xiaoyang Jin, Yuna Bai, Yangyu Zhou, Guanjun Wang, Lili Zhao, Mingfei Zhou, Gernot Frenking
Summary: Heteronuclear calcium-iron carbonyl cation complexes with varying numbers of carbonyl ligands were produced in the gas phase. The n=10 complex was found to be coordination saturated with bonding interactions between Fe(CO)(4) and Ca(CO)(6) fragments. This molecule represents the first example of a heteronuclear carbonyl complex featuring a d-d bond between calcium and a transition metal.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Yuriko Ono, Takuro Tsutsumi, Yu Harabuchi, Tetsuya Taketsugu, Yasuhiko Fujii
Summary: This article analyzed the carbon isotope effects in the CO/[M(CO)(n)](+) (M = Cu, Ag, Au; n = 1-4) complex system using density functional theory calculations. It was found that the isotope equilibrium constant changes with the coordination number of CO to the complex as the temperature changes.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Inorganic & Nuclear
Roger E. Cramer, Kelvin T. Higa, Steven Pruskin, Dawood Afzal, John W. Gilje
Summary: The reactions of Cp3U = CHPMenPPh3-n (n = 1, 2, or 3) with [M(CO)2]2 (M = Fe or Ru) result in the formation of Cp3UOC( = CHPMenPh3-n)M2Cp2(CO)3, where a terminal carbonyl in [M(CO)2]2 inserts into the uranium carbon multiple bond of Cp3U = CHPMenPh3-n. The x-ray structure of Cp3UOC( = CHPMe3)Ru2Cp2(CO)3 has been determined and similar products have been characterized for both Ru and Fe species when n = 2 or 3. The products with n = 1 are less stable. The iron complexes, Cp3UOC( = CHPMenPh3-n)Fe2Cp2(CO)3, undergo a further coupling of the original terminal carbonyl with a bridging carbonyl to form an unusual allyl ligand.
JOURNAL OF ORGANOMETALLIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Sayoni Mitra, Nan Yang, Laura M. McCaslin, R. Benny Gerber, Mark A. Johnson
Summary: The study shows that nitric acid undergoes charge separation in a water medium and forms specific structures in the presence of ten water molecules, providing important information for further understanding of charge separation.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Min Zhou, Yicheng Xu, Yongliang Cui, Xianyi Zhang, Xianglei Kong
Summary: A new program utilizing the basin-hopping algorithm based on xTB method was developed to search for global minimum structures of atomic clusters, showing higher speed compared to DFT methods. The study focused on phosphorus cluster cations and identified both previously reported and newly favorable isomers. The analysis revealed the importance of pnicogen bonds in stabilizing the clusters, providing new insights into phosphorus cluster structures.
FRONTIERS IN CHEMISTRY
(2021)
Article
Materials Science, Ceramics
N. A. Zhuk, N. A. Sekushin, D. V. Sivkov, A. V. Popov
Summary: Co-doped CaCu3Ti4O12 samples were synthesized by solid-phase reaction. Electrical properties of the samples were studied in wide temperature and frequency ranges. The presence of the copper oxide interlayer reduced the dielectric constant. The amount of impurity copper increased with the cobalt content. The samples had a granular microstructure and exhibited low- and high-frequency polarization. The best values of dielectric permittivity and dielectric loss tangent were observed in the CaCu3Ti3.94Co0.06O12- delta sample.
CERAMICS INTERNATIONAL
(2023)
Article
Chemistry, Physical
Jakob Heller, Tobias F. Pascher, Dominik Muss, Christian van der Linde, Martin K. Beyer, Milan Oncak
Summary: Photochemical hydrogen evolution provides promising prospects for light harvesting. Hydrated monovalent vanadium ions with varying hydration shell sizes were studied using photodissociation spectroscopy. The competition between water loss and hydrogen evolution was observed in the clusters, with electronic transitions modeled using multireference methods for smaller clusters.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Review
Spectroscopy
Jana Roithova, Joost M. Bakker
Summary: This review focuses on ion spectroscopy studies of complexes relevant for methane activation with metal ions and clusters, exploring the interaction between intact methane molecules and metal ions, as well as the spectroscopic characterization of activation products of metal-methane reactions. Recent research has shifted towards investigating interactions between methane and metal clusters.
MASS SPECTROMETRY REVIEWS
(2022)
Article
Chemistry, Physical
Yufei Zhang, Masato Yamaguchi, Kimihiro Kawada, Satoshi Kudoh, Olga Lushchikova, Joost M. Bakker, Fumitaka Mafune
Summary: Investigating the adsorption of NO molecule on cationic iridium-doped rhodium cluster Rh5Ir+, both molecular and dissociative adsorption of NO were observed. Density functional theory calculations indicated the presence of an energy barrier in the NO dissociation pathway on Rh5Ir+, preventing easy dissociation of NO.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Piero Ferrari, Laia Delgado-Callico, Olga Lushchikova, Matias Bejide, Frank J. Wensink, Joost M. Bakker, Francesca Baletto, Ewald Janssens
Summary: In this study, the bonding nature between small gold clusters and noble gas atoms was investigated using mass spectrometry, infrared spectroscopy, and density functional theory calculations. The results showed that each gold cluster can form covalent bonds with noble gas atoms, with the strength of the bond increasing with the atomic radius of the noble gases. However, the covalent bonding character is limited to the atop-coordinated atoms.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Joan Marinoso Guiu, Bianca-Andreea Ghejan, Thorsten M. Bernhardt, Joost M. Bakker, Sandra M. Lang, Stefan T. Bromley
Summary: Silicates are common small dust grains found throughout the universe, which undergo high-energy processes and condensation to form small fragments. Molecular-sized silicates play a significant role in astrochemistry and can form stable clusters through the processing of larger silicate grains. These clusters interact strongly with oxygen and may explain the depletion of oxygen in the interstellar medium.
ACS EARTH AND SPACE CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Piero Ferrari, Joost M. M. Bakker, Ewald Janssens
Summary: Experimental evidence shows that the complexation of Xe atoms with Au+ ions leads to the stabilization of Xe-Xe interactions beyond pure dispersion, forming a direct bond. Through infrared spectroscopy and density functional theory calculations, it is found that AuXe3+ has a linear structure with two Xe atoms forming a direct bond.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Olga Lushchikova, Mate Szalay, Tibor Holtzl, Joost M. Bakker
Summary: Copper clusters with carbon atoms incorporated were used to investigate the interaction between CO2 and catalytically active sites. The results showed that the activation and dissociation of CO2 were size- and carbon load-dependent. At lower carbon-to-metal ratios, carbon could act as an oxygen anchor and facilitate the rupture of the CO2 bond, while at higher carbon-to-metal ratios, carbon atoms increasingly attracted negative charge, reducing the ability of the copper cluster to donate electron density to CO2.
FARADAY DISCUSSIONS
(2023)
Editorial Material
Chemistry, Physical
Damien Alloyeau, Vincenzo Amendola, Catherine Amiens, Pascal Andreazza, Joost M. Bakker, Francesca Baletto, Stephan Barcikowski, Noelia Barrabes, Michael Bowker, Fuyi Chen, Emmanuel Cottancin, Wolfgang E. Ernst, Riccardo Ferrando, Georg Daniel Forster, Alessandro Fortunelli, Didier Grandjean, Hazar Guesmi, Graham J. Hutchings, Ewald Janssens, Miguel Jose Yacaman, Christian Kuttner, Lebohang Macheli, Eric Marceau, Marcelo M. Mariscal, Jette K. Mathiesen, John McGrady, Christine Mottet, Diana Nelli, Pinkie Ntola, Cameron J. Owen, Micha Polak, Jonathan Quinson, Cesare Roncaglia, Leonid Rubinovich, Rolf Schafer, Manoj Settem, Jeff Shield, Mzamo Shozi, Swathi Swaminathan, Stefan Vajda, Hans-Christian Weissker
FARADAY DISCUSSIONS
(2023)
Editorial Material
Chemistry, Physical
Christine M. Aikens, Damien Alloyeau, Vincenzo Amendola, Catherine Amiens, Pascal Andreazza, Joost M. Bakker, Francesca Baletto, Stephan Barcikowski, Noelia Barrabes, Michael Bowker, Fuyi Chen, Isaac T. Daniel, Wolfgang E. Ernst, Riccardo Ferrando, Piero Ferrari, Alessandro Fortunelli, Didier Grandjean, Hazar Guesmi, Graham J. Hutchings, Ewald Janssens, Robert M. Jones, Miguel Jose Yacaman, Christian Kuttner, Maria J. Lopez, Eric Marceau, Marcelo M. Mariscal, John McGrady, Christine Mottet, Jaysen Nelayah, Cameron J. Owen, Micha Polak, Jonathan Quinson, Cesare Roncaglia, Rolf Schafer, Rasmus Svensson, Mona Treguer-Delapierre, Yufei Zhang
FARADAY DISCUSSIONS
(2023)
Article
Chemistry, Physical
Magdalena Salzburger, Rizalina T. Saragi, Frank J. Wensink, Ethan M. Cunningham, Martin K. Beyer, Joost M. Bakker, Milan Oncak, Christian van der Linde
Summary: Transition metals, such as niobium, play a crucial role in industrial applications like catalysis. In this study, the activation of CO2 and H2O by [NbO3]- in the gas phase was investigated using infrared spectroscopy and theoretical calculations. By combining Fourier-transform ion cyclotron resonance mass spectrometry with tunable IR laser light, spectra of various species including [NbO3]-, [NbO2(OH)2]-, [NbO2(OH)2]-(H2O), and [NbO(OH)2(CO3)]- were obtained. The results confirmed that [NbO3]- can react with water to form [NbO2(OH)2]- without any energy barrier, and subsequent reaction with CO2 leads to the formation of [NbO(OH)2(CO3)]- with a [CO3] moiety.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Sandra M. Lang, Thorsten M. Bernhardt, Joost M. Bakker, Bokwon Yoon, Uzi Landman
Summary: The reaction of free di-manganese oxide clusters Mn2Ox+ (x = 2-7) with hydrogen results in a cluster size dependent complex formation. Mn2O3+ and Mn2O4+ are the most reactive, adsorbing up to two H-2 molecules, while Mn2O2+/Mn2O5+ show reduced reactivity, and Mn2O6+/Mn2O7+ appear to be non-reactive.
Article
Chemistry, Multidisciplinary
Jianzhi Xu, Joost M. Bakker, Olga V. Lushchikova, Peter Lievens, Ewald Janssens, Gao-Lei Hou
Summary: This study reports the gas-phase synthesis and in situ characterization of the C60V+ complex, and identifies the most probable binding position of a vanadium cation on C-60. The complex demonstrates high thermal stability, which is attributed to large orbital and electrostatic interactions.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Physics, Atomic, Molecular & Chemical
Frank J. Wensink, Deepak Pradeep, P. B. Armentrout, Joost M. Bakker
Summary: Methane and cyclopropane were reacted with Ru+ ions, and the resulting products were identified and characterized using mass spectrometry, IR action spectroscopy, and density functional theory calculations.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
(2024)
Article
Chemistry, Physical
Sandra M. Lang, Thorsten M. Bernhardt, Joost M. Bakker, Robert N. Barnett, Uzi Landman
Summary: The interaction between free manganese oxide clusters and formic acid was studied, and it was found that clusters with one manganese atom can coordinate with formic acid as intact molecules, while clusters with two or more manganese atoms deprotonate the hydroxyl group of formic acid. The coordination mode of the resulting formate group is dependent on the size of the clusters.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Mengyang Li, Tao Yang, Joost M. Bakker, Ewald Janssens, Gao-Lei Hou
Summary: Designing efficient bifunctional catalysts for overall water splitting is important for generating hydrogen. This study provides an atomistic-level understanding of the mechanism mediated by C-60-supported vanadium single atoms, revealing the reaction pathways and key intermediates involved. The study also highlights the role of C-60 support in facilitating the reaction and its unique electron donating/accepting ability.
CELL REPORTS PHYSICAL SCIENCE
(2022)
Article
Chemistry, Physical
Joost M. Bakker, Fumitaka Mafune
Summary: This study reviews experimental and theoretical studies on NO molecule adsorption on rhodium-based clusters under near-thermal conditions in a molecular beam. The binding nature of NO to the clusters and the desorption and reaction processes of multiple NO molecules on the cluster surface are characterized using infrared spectroscopy and thermal desorption spectroscopy techniques.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)