Article
Chemistry, Multidisciplinary
Ekta Nag, Maria Francis, Sridhar Battuluri, Bhavya Bini Sinu, Sudipta Roy
Summary: The elusive phosphinidene-chlorotetrylenes have been stabilized using specific ligands and isolated in the laboratory for the first time, with their structures confirmed through various analytical methods.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Physics, Multidisciplinary
Xiangyan Bo, Di Wang, X. G. Wan
Summary: A systematic study of the electronic and magnetic properties of Brownmillerite Ca2Fe2O5 was conducted with first-principles calculations, revealing a magnetic ground state of G-type antiferromagnetism and agreement in magnetic transition temperature with experimental results.
Review
Physics, Multidisciplinary
Karsten Held, Liang Si, Paul Worm, Oleg Janson, Ryotaro Arita, Zhicheng Zhong, Jan M. Tomczak, Motoharu Kitatani
Summary: In this study, the electronic structure of nickelate superconductors is reviewed, with and without considering the effects of electronic correlations. The results reveal that specific orbitals and an electron reservoir play key roles in the superconducting doping regime. Furthermore, the study finds that different physical phenomena can emerge under specific conditions, suggesting that different mechanisms may affect the occurrence of superconductivity.
FRONTIERS IN PHYSICS
(2022)
Article
Chemistry, Inorganic & Nuclear
Harindu Rajapaksha, Sara E. Mason, Tori Z. Forbes
Summary: A solid-state uranyl aqua chloro complex was synthesized and characterized, and its electronic structure and stability were investigated. The results showed that the U=O bond in the aqua chloro complex was strengthened and had higher stability compared to the reference complex.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Harindu Rajapaksha, Sara E. Mason, Tori Z. Forbes
Summary: A new solid-state uranyl aqua chloro complex was synthesized and its structure was determined using single-crystal X-ray diffraction. The strengthening of the U=O bond in the complex was revealed using periodic density functional theory, and this was further validated by Raman and IR spectroscopy. The higher stability of the complex was attributed to the relative stoichiometry of the counterions.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Ruo-Ya Wang, Jing-Xuan Zhang, Xue-Lian Jiang, Nana Ma, Xuenian Chen, Cong-Qiao Xu, Jun Li
Summary: Borane clusters and their derivatives have been extensively studied in inorganic chemistry for their intriguing multi-center bonding patterns and physicochemical properties. Through systematic theoretical investigation, this study reveals that the electronic structure and stability of these clusters can be modulated by the size of the boron cage and electronegativity of the ligand, with fragment orbital energy matching and orbital overlap playing crucial roles in the covalency of the cluster. Additionally, the ionic electrostatic interaction decreases as the ligand becomes heavier, while multi-center bonding covalency determined by the orbital interaction increases, contributing to the sigma aromaticity and superb stability of the clusters.
CHINESE JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Vinod K. Paidi, Byoung-Hoon Lee, Docheon Ahn, Ki-Jeong Kim, Younghak Kim, Taeghwan Hyeon, Kug-Seung Lee
Summary: Oxygen vacancies significantly alter the Ti local symmetry of TiO2 nanocrystals, affecting the electronic structure. The distorted Ti local symmetry at the surface exists in two forms (D-2d and C-3v), suggesting promising opportunities for structural design of TiO2 nanocrystals.
Article
Chemistry, Multidisciplinary
Raagya Arora, Umesh Waghmare, C. N. R. Rao
Summary: This study investigates various 2D lattices of Group IV chalcogenides to understand the nature of metavalent bonding (MVB). It is found that honeycomb lattices adhere to the 8-N rule and exhibit covalent bonding, while square and orthorhombic structures display in-plane MVB driven by p-p orbital interactions, with cationic lone pairs inducing out-of-plane puckering.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Materials Science, Multidisciplinary
Zhanlong Yu, Weibing Guo, Shuo Yang, Haitao Xue, Xiaoming Zhang
Summary: The study on the ZrB2/ZrC interfaces revealed that the bonding strength is influenced by the termination and stacking sequence. The B-Zr and Zr-C bonds at the interface are mainly ionic with some covalent character, contributing to the high bonding strength.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Xingzhi Pang, Xiyu Yang, Jianbing Yang, Yanjun Zhao, Mingjun Pang
Summary: The interface structure, interfacial stability, and wettability of ZrC(111)/ diamond(111) interfaces were systematically investigated using first-principles calculations. It was found that the C-termination ZrC(111) surface occupying the bridge of diamond (111) surface is the most stable and favorable structure among six different models, based on calculated results of adhesion work and interface energy.
DIAMOND AND RELATED MATERIALS
(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
Biochemistry & Molecular Biology
Alexey V. Eroshin, Arseniy A. Otlyotov, Ilya A. Kuzmin, Pavel A. Stuzhin, Yuriy A. Zhabanov
Summary: The electronic and molecular structures of metal-free tetrabenzoporphyrin and its complexes with different metals were investigated. The results indicated a weak influence of the metal on the Q-band position.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Inorganic & Nuclear
Peng Zhang, Wen-Li Zou, Ping Zhang, Shu-Xian Hu
Summary: This study investigated the geometry structure and chemical bonding of actinide clusters An(2)O(2) using quantum chemistry calculations, revealing a novel quasi-linear ground-state structure for Pa2O2 and the stabilization of structures by the participation of 5f orbitals in An-O bonds. The U2O2 ground-state structure changed from linear to rhombic with spin-orbit coupling, while investigations on U2E2 clusters showed that the quasi-linear U2F2 has an equivalent quadruple bond due to a decrease in bonding electrons of the U-U bond. Overall, the study provides insights into the role of 5f orbitals in chemical bonding of actinide compounds and f-f bonding in multiple bonding.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2021)
Article
Multidisciplinary Sciences
Mingzi Sun, Qiuyang Lu, Zhong Lin Wang, Bolong Huang
Summary: Through analysis of electronic structures, this study investigated the contact charge transfer mechanism at the liquid-solid interface, confirming that the surface electrostatic charge perturbation-induced outer shell charge transfer is more significant than inter-bonding-orbital charge transfer, revealing multiple factors involved in charge transfer. The pinning factor provides a more direct visualization of charge transfer, offering critical guidance for future exploration of contact electrification induced charge transfer systems.
NATURE COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Mengqiu Yu, Xiao Xiao, Zhengbin Xiong, Jiaxi Li, Xinyao Liu, Wei Huang, Baojun Chen, Zhiyu He
Summary: The use of HSE06 functional in calculating the properties of CdGeAs2 resulted in structural parameters and band gap closer to experimental data. It was concluded that CdGeAs2 is a direct band gap semiconductor. By analyzing Bader charge and electronic localization function, the bonding properties between different atoms were studied.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Marte Sofie Martinsen Holmsen, Ainara Nova, Sigurd Oien-Odegaard, Richard H. Heyn, Mats Tilset
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2020)
Article
Chemistry, Organic
Knut Tormodssonn Hylland, Sigurd Oien-Odegaard, Mats Tilset
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2020)
Article
Chemistry, Inorganic & Nuclear
Volodymyr A. Levchenko, Ainara Nova, Sigurd Oien-Odegaard, David Balcells, Mats Tilset
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2020)
Article
Chemistry, Inorganic & Nuclear
Knut Tormodssonn Hylland, Sigurd oien-odegaard, Richard H. Heyn, Mats Tilset
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2020)
Article
Chemistry, Inorganic & Nuclear
Sina Witzel, Marte S. M. Holmsen, Matthias Rudolph, Martin C. Dietl, Sigurd Oien-Odegaard, Frank Rominger, Mats Tilset, A. Stephen K. Hashmi
Article
Chemistry, Physical
Volodymyr A. Levchenko, Huey-San Melanie Siah, Sigurd Oien-Odegaard, Gurpreet Kaur, Anne Fiksdahl, Mats Tilset
MOLECULAR CATALYSIS
(2020)
Article
Thermodynamics
Jakub Jurczyk, Cristiano Glessi, Katarzyna Madajska, Luisa Berger, Jeroen Ingolf Ketele Nyrud, Iwona Szymanska, Czeslaw Kapusta, Mats Tilset, Ivo Utke
Summary: The study compared vacuum and ambient pressure inert gas thermogravimetry on silver carboxylates compounds, revealing significant differences in sublimation behavior and thermal stability. Vacuum thermogravimetry was found to be a fast method for pre-screening low-volatility precursors, which is important for thin film synthesis and nanomanufacturing processes.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Knut Tormodssonn Hylland, Isabelle Gerz, David S. Wragg, Sigurd Oien-Odegaard, Mats Tilset
Summary: The reactivity of multi-dentate Schiff base ligands towards divalent and trivalent metals was studied, showing that ligands derived from different positions of terphenyl polyamines exhibit different coordination modes depending on the size and valency of the corresponding metal center. Significant variations in the resulting complexes were observed through experiments.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2021)
Article
Nanoscience & Nanotechnology
Cristiano Glessi, Aya Mahgoub, Cornelis W. Hagen, Mats Tilset
Summary: Seven gold(I) N-heterocyclic carbene complexes were synthesized, characterized, and tested as precursors for focused electron beam-induced deposition. The research showed that the most suitable organic ligand for the gold precursor is triazole-based, while the most suitable anionic ligand is the trifluoromethyl group.
BEILSTEIN JOURNAL OF NANOTECHNOLOGY
(2021)
Correction
Chemistry, Inorganic & Nuclear
Knut Tormodssonn Hylland, Sigurd Oien-Odegaard, Richard H. Heyn, Mats Tilset
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Isabelle Gerz, Sergio Augusto Venturinelli Jannuzzi, Knut T. Hylland, Chiara Negri, David S. Wragg, Sigurd Oien-Odegaard, Mats Tilset, Unni Olsbye, Serena DeBeer, Mohamed Amedjkouh
Summary: A series of Cu(I) complexes with bidentate or tetradentate Schiff base ligands containing 1-H-imidazole or pyridine moieties were synthesized and studied using NMR and X-ray spectroscopic techniques. The nature of the heterocycle in the ligands strongly affected the coordination shifts of N-15(imine) in the complexes, which correlated well with the Cu-N-imine bond lengths from single-crystal X-ray diffraction measurements. Variable-temperature NMR experiments revealed a temperature-dependent interconversion in one complex, while Cu K-edge XAS and VtC XES studies suggested the formation of polynuclear oligomers in solid state for complexes with tetradentate imidazole ligands. Incorporation of a Cu(II) analogue into a MOF resulted in discrete, mononuclear complexes in the solid state.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Knut T. Hylland, Inga L. Schmidtke, David S. Wragg, Ainara Nova, Mats Tilset
Summary: Cyclometalated Au(iii) complexes were synthesized via a cyclometalation route to obtain derivatives of the type (N,C)Au(OAcF)(2) and (N,C,C)AuOAcF, defining the scope of synthesis by substituting electron donor or acceptor groups on the 2-arylpyridine core. The possibility of C(sp(3))-H bond activation for forming tridentate (N,C,C) cyclometalated Au(iii) complexes was investigated, revealing different energy preferences for C-H activation depending on the alkyl groups present in the ligands.
DALTON TRANSACTIONS
(2022)
Article
Crystallography
Volodymyr Levchenko, Sigurd Oien-Odegaard, David Wragg, Mats Tilset
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
(2020)
Article
Chemistry, Inorganic & Nuclear
Volodymyr Levchenko, Cristiano Glessi, Sigurd Oien-Odegaard, Mats Tilset
DALTON TRANSACTIONS
(2020)
Article
Chemistry, Multidisciplinary
Eirik Mydske Thoresen, Sigurd Oien-Odegaard, Gurpreet Kaur, Mats Tilset, Karl Petter Lillerud, Mohamed Amedjkouh