Article
Chemistry, Physical
Xiaogu Huang, Gaoyuan Yu, Bin Quan, Jing Xu, Guomin Sun, Gaofeng Shao, Qinghua Zhang, Tengchao Guo, Jiaping Guan, Mingji Zhang, Xiaohui Zhu, Lin Gu
Summary: This study reports a design of pseudo-Jahn-Teller distortion and disordering in monoclinic birnessite-MnO2, which forms abundant self-forming interfaces and local magnetic domains. Asymmetric MnO6 octahedra are induced by the PJT distortion, resulting in increased electron spin magnetic moment in the lattice. The birnessite with PJT distortions and disordering exhibits an outstanding reflection loss value of -42.5 dB at an ultralow thickness of 1.7 mm, mainly derived from excited interfacial polarization and magnetic loss. This work demonstrates an effective approach in regulating the lattice structure of birnessite for boosting microwave absorption performance.
Article
Chemistry, Physical
Majid Monajjemi, Yaser Rafiee, Fatemeh Mollaamin, Sara Shahriari
Summary: The diatropic and paratropic properties of B-n(-/+,0) ion rings were studied, revealing that some rings were planar while others had quasi-planar structures due to Jahn-Teller and pseudo Jahn-Teller effects. It was demonstrated that the 4n + 2 (or 4n) electron counting rule could be used to determine the global aromaticity or anti-aromaticity of pi- or sigma-electrons in the planar structures. Computational analysis and experimental photoelectron spectrophotometry were used to confirm the structures of these ions.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Inorganic & Nuclear
Ranjit Bag, Rini Prakash, Suvam Saha, Thierry Roisnel, Sundargopal Ghosh
Summary: Two triple-decker complexes with 24 valence electrons and bridging hydrogen atoms were isolated, one with a planar middle deck and the other with a puckered central ring, formed by thermolysis or reaction with intermediates from Cp*WCl4 and LiBH4 with Co-2(CO)(8) or Fe-2(CO)(9) respectively.
INORGANIC CHEMISTRY
(2021)
Review
Chemistry, Multidisciplinary
Debipada Chatterjee, Subhash Bairagi, Sundargopal Ghosh
Summary: Transition metal triple-decker complexes are a class of interesting sandwich complexes that have received great attention due to their unique structures and properties. They have been extensively studied for their synthesis, structures, bonding, and potential applications in the generation of organometallic polymers with tailored electronic, optical and magnetic properties. The use of boron-containing cycles makes these complexes readily coordinate with metal atoms, forming stable triple-decker complexes.
CHEMISTRY-AN ASIAN JOURNAL
(2023)
Article
Biochemistry & Molecular Biology
Slawomir J. Grabowski, Ruben D. Parra
Summary: This study used density functional theory (DFT) calculations to investigate complexes consisting of cyclopentadienyl anions and lithium or sodium cations. The structures of half-sandwich, sandwich, and sandwich-like complexes (including triple-decker ones) were analyzed. The results indicate that electrostatic interaction energy is the most significant attractive contribution to the total interaction energy of each complex system analyzed, and complexation leads to minor electron charge shifts.
Article
Chemistry, Physical
V. M. Volokhov, L. V. Poluyanov
Summary: This study examines the relativistic pseudo-Jahn-Teller effect and Jahn-Teller effect using the microscopic (Breit-Pauli) spin-orbit coupling operator. The orbital and spin-orbital parts of the electronic Hamiltonian are expanded up to the second order terms in normal modes. Analytical forms of the five-dimensional (t2 +e) potential energy surfaces are obtained as functions of invariants of the Td group.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Ke Liu, Chen Li, Ting Wen, Dequan Jiang, Zimin Jiang, Yingying Ma, Yonggang Wang
Summary: This study investigates the structural evolution and physical property changes of transition-metal containing RP perovskite structures under external pressure. The research reveals the suppression and final vanishing of the Jahn-Teller distortion of Cu2+ cations under compression, leading to bandgap narrowing and resistance reduction. These pressure-induced phenomena are reversible upon decompression.
CHEMISTRY-AN ASIAN JOURNAL
(2021)
Article
Chemistry, Inorganic & Nuclear
M. Monajjemi
Summary: The study explores the structural characteristics of B-n (-/+,0) clusters under the influence of Jahn-Teller and pseudo Jahn-Teller effects, predicting some clusters to exhibit aromaticity while others demonstrate anti-aromaticity. Aromaticity or anti-aromaticity of the clusters can be determined based on the 4n + 2 (or 4n) electron counting rule.
RUSSIAN JOURNAL OF INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Mohammed Sadik N. K., Linta Mary Jose, Susmita De
Summary: A theoretical investigation reveals that S2N2 can act as a six π-electron donor, but the π-back donation from the metal fragment is stronger than the π-donation, resulting in weakening of the overall ring structure and low dissociation energy. The smaller size of the ring leads to fluxional behavior in order to achieve orbital compatibility between the π-MOs and the metal orbitals. Additionally, the triple-decker complex exhibits an unsymmetric middle deck, which contributes to higher dissociation energy similar to the isoelectronic triple-decker complex [Mo2Te12](6+).
Article
Chemistry, Physical
Sanaz Babashpour, Hooshang Atabaki
Summary: The study examined the structural properties of acetylene, disilyne, digermyne, and distannyne through density functional methods, revealing different structures and electronic energy levels. The presence of the strong pseudo Jahn-Teller effect was found to significantly impact the molecular distortions. Transition between different geometries and the corresponding energy gaps were influenced by the vibronic coupling constants.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Physics, Condensed Matter
Vladimir A. Gavrichkov, Semyon I. Polukeev
Summary: This article focuses on the structural features of 2D perovskite cuprates and investigates the sources of charge and spin inhomogeneity. The impurity Anderson model was used to demonstrate the presence of charge inhomogeneity at low doping concentrations, which disappears when the doping level exceeds a certain threshold.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Biochemistry & Molecular Biology
Sergey P. Babailov, Eugeny N. Zapolotsky, Eduard S. Fomin, Marina A. Polovkova, Gayane A. Kirakosyan, Alexander G. Martynov, Yulia G. Gorbunova
Summary: The detailed knowledge of the structure of multinuclear paramagnetic lanthanide complexes is crucial for designing compounds with special properties. However, determining the structure of these complexes in solution using NMR is challenging due to the simultaneous effect of multiple paramagnetic centers on the chemical shift. In this study, the possibility of determining the molecular structure in solution was demonstrated using quantitative analysis of pseudo-contact lanthanide-induced shifts (LIS) in binuclear triple-decker lanthanide(III) complexes. The symmetry of the complexes simplified the calculation of pseudo-contact shifts and the good agreement between calculated and experimental shifts confirmed the similarity of the structures in solution and the crystalline phase.
Article
Chemistry, Physical
Ghazaleh Kouchakzadeh
Summary: Theoretical calculations on nitrosyl halides XNO (X = Cl, Br, I) show that the instability and symmetry breaking of linear structures is due to a pseudo-Jahn-Teller effect, while electron delocalization associated with PJT may provide the best stability for non-linear structures. The energy difference between high-symmetry and low-symmetry geometries decreases from ClNO to INO, as does the instability caused by electron delocalization. The variations in chemical hardness and potential differences between linear and nonlinear structures follow a trend from ClNO to INO, indicating changes in stability.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Materials Science, Multidisciplinary
Mohamed Ait Tamerd, Majid El Kassaoui, Brahim Abraime, Adil Marjaoui, Mimoun El Marssi, Abdelilah Benyoussef, Abdallah El Kenz, Abdelilah Lahmar
Summary: The structural and multiferroic properties of BiFeO3-REMnO3 solid solution (RE = Er, Eu, Gd, Ho, La, Tb) were investigated using first-principle calculations. The total magnetic moment in BiFeO3-REMnO3 was found to be governed by the magnetic moments of rare-earth elements, and the materials exhibited metal characteristics in the total densities of states. A pseudo Jahn-Teller distortion was predicted in BiFeO3-GdMnO3, contributing to higher magnetization in the system.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Inorganic & Nuclear
Yuexia Lin, Hongyan Wang, Xiaoting Wang, Hui Wang, R. Bruce King
Summary: The geometries and thermochemistry of binuclear cyclooctatetraene metal complexes were investigated by density functional theory. Two common types of structures were found: trans structures and cis structures. The titanium and chromium derivatives were the lowest energy isomers in their respective systems, representing examples of trans and cis structures. The coordination modes of the cyclooctatetraene ligands depended on the electronic requirements of the central metal atoms.
Editorial Material
Chemistry, Multidisciplinary
Gaoxiang Liu, Nikita Fedik, Chalynette Martinez-Martinez, Sandra M. Ciborowski, Xinxing Zhang, Alexander I. Boldyrev, Kit H. Bowen
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2020)
Article
Chemistry, Multidisciplinary
Dmitriy V. Steglenko, Nikolay V. Tkachenko, Alexander I. Boldyrev, Ruslan M. Minyaev, Vladimir I. Minkin
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2020)
Review
Chemistry, Multidisciplinary
Tatyana N. Gribanova, Ruslan M. Minyaev, Vladimir I. Minkin, Alexander I. Boldyrev
STRUCTURAL CHEMISTRY
(2020)
Article
Chemistry, Multidisciplinary
Hong-Lei Xu, Nikolay V. Tkachenko, Alvaro Munoz-Castro, Alexander I. Boldyrev, Zhong-Ming Sun
Summary: In this study, an inverse sandwich-type cluster dimer was synthesized and characterized, in which the highly charged [Sn-8](6-) is captured by mixed-valence Zn-I/Zn-II. Theoretical calculations indicate that the delocalization of electrons over Zn atoms plays a vital role in the stabilization of the [Sn-8](6-) species.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Multidisciplinary Sciences
Yu-He Xu, Nikolay V. Tkachenko, Ivan A. Popov, Lei Qiao, Alvaro Munoz-Castro, Alexander I. Boldyrev, Zhong-Ming Sun
Summary: This paper reports the synthesis and characterization of four ternary clusters, showcasing their stability and aromatic properties during the process of capturing organic compounds. The work explores the coordination chemistry of the versatile building block [Sn2Sb5](3-), providing conceptual advances in the field of metal-metal bonding in clusters.
NATURE COMMUNICATIONS
(2021)
Editorial Material
Chemistry, Physical
Alexander I. Boldyrev
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Biochemistry & Molecular Biology
Nikolay V. Tkachenko, Alvaro Munoz-Castro, Alexander I. Boldyrev
Summary: The study on the chemical bonding of metallabenzenes and metallabenzynes revealed a unique bonding pattern that complies with Huckel's aromaticity rule. Two thermodynamically stable novel molecules were proposed, showing doubly aromatic properties.
Article
Chemistry, Multidisciplinary
Nikolay V. Tkachenko, Pavel Rublev, Alexander I. Boldyrev, Jean-Marie Lehn
Summary: By coating Rydberg molecules with organic skin, their ionization potential energy can be further decreased and thermodynamic stability can be increased.
FRONTIERS IN CHEMISTRY
(2022)
Article
Materials Science, Coatings & Films
Maksim Kulichenko, Wei-Jia Chen, Hyun Wook Choi, Dao-Fu Yuan, Alexander I. Boldyrev, Lai-Sheng Wang
Summary: This study investigates the copper-boron interactions in the Cu2B8- bimetallic cluster using photoelectron spectroscopy and quantum chemical calculations. The results reveal that Cu2B8- consists of a Cu-2 dimer atop a B-8 molecular wheel, and there is clear charge transfer from Cu-2 to B-8. The charge transfer between copper and boron is critical in the growth of borophenes.
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A
(2022)
Article
Chemistry, Inorganic & Nuclear
Pavel Rublev, Nikolay V. Tkachenko, Anton S. Pozdeev, Alexander I. Boldyrev
Summary: This study investigates the possibility of tin-based organic molecules and proposes a refined procedure for global geometry minimization based on the research findings.
DALTON TRANSACTIONS
(2022)
Article
Biochemistry & Molecular Biology
Anton S. Pozdeev, Pavel Rublev, Steve Scheiner, Alexander I. Boldyrev
Summary: Boron hydrides have unique bonding patterns and have been extensively studied. In this work, indium hydrides of In2Hx (x = 0-4,6) and In3Hy (y = 0-5) series were investigated using DFT and ab initio quantum chemistry methods. The bonding pattern of indium hydrides differs from classical structures and boron hydrides of the BnHn+2 series. The studied stoichiometries exhibit multi-center bonds, aromaticity, and the tendency for indium to preserve the 1c-2e lone pair.
Correction
Chemistry, Multidisciplinary
Nikita Fedik, Roman Zubatyuk, Maksim Kulichenko, Nicholas Lubbers, Justin S. Smith, Benjamin Nebgen, Richard Messerly, Ying Wai Li, Alexander I. Boldyrev, Kipton Barros, Olexandr Isayev, Sergei Tretiak
NATURE REVIEWS CHEMISTRY
(2022)
Proceedings Paper
Materials Science, Multidisciplinary
Alexander Boldyrev, Alexander A. Boldyrev, Anna A. Padurets, Vasilii G. Gritsuk
Summary: The authors explore the potential of vibropercussion hardening after electrochemical treatment, aiming to achieve guaranteed surface peening through simultaneous anodic dissolution and mechanical calibration. They present experimental research results that have practical applications.
MATERIALS TODAY-PROCEEDINGS
(2021)
Proceedings Paper
Materials Science, Multidisciplinary
Alexander Boldyrev, Alexander A. Boldyrev, Anna A. Padurets, Vasilii G. Gritsuk
Summary: This article focuses on modeling the combined process of electrochemical machining inner surfaces, combining anodic dissolution with further elasto-plastic strain. The authors provide recommendations for choosing and calculating the main technological mode. The approach allows for determining high-precision combined electrochemical mechanical machining of internal surfaces with the formation of a surface layer with predetermined properties.
MATERIALS TODAY-PROCEEDINGS
(2021)
Article
Chemistry, Multidisciplinary
Maksim Kulichenko, Nikita Fedik, Anna Monfredini, Alvaro Munoz-Castro, Davide Balestri, Alexander I. Boldyrev, Giovanni Maestri
Summary: The synthesis of a family of heterobimetallic triangular clusters involving Ru and Pd atoms is reported, representing the first examples of trinuclear complexes combining these nuclei. The synthesized compound exhibits double aromaticity and unprecedented orbital overlap of Ru d(z)(2) AO and two Pd d(xy) or d(x)(2)-y(2) AOs. These findings reveal the possibility of synthesizing stable clusters with delocalized metal-metal bonding from the combination of non-adjacent elements of the periodic table.
