Article
Chemistry, Multidisciplinary
Shui Yu, Chuying Chen, Yuzhen Zhang, Yuning Liang, Huan-Cheng Hu, Hua-Hong Zou, Dongcheng Liu, Fupei Liang, Zilu Chen
Summary: Two tetranuclear Dy(III) complexes with different substitution groups and coordinated solvent molecules were synthesized and found to exhibit field-induced single-molecule magnet properties. The magnetic investigation revealed the tuning effect of coordinated solvent molecules and substitution groups on the single-molecule magnet performance. The assembling mechanisms of these complexes were elucidated through time-dependent high-resolution electrospray ionization mass spectrometry.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Inorganic & Nuclear
Lidia Rosado Piquer, Jan Dreiser, E. Carolina Sanudo
Summary: The study deposited Heterometallic SMM onto iron oxide nanoparticles with an oleate SAM to separate the molecule from the magnetic substrate, ensuring the retention of the SMM's magnetic properties.
DALTON TRANSACTIONS
(2021)
Article
Chemistry, Multidisciplinary
Amer Baniodeh, Danny Wagner, Yan Peng, Hagen Kaemmerer, Nicolas Leblanc, Stefan Brase, Jean-Valere Naubron, Christopher E. Anson, Annie K. Powell
Summary: The introduction of enantiopure ligands into Fe2Dy2 compounds can enhance slow relaxation of magnetisation and suppress quantum tunneling effects, thereby breaking cluster symmetry and altering the molecular structure of the coordination cluster. This finding highlights the importance of using enantiopure ligands in SMM research.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Alexandria N. Bone, Chelsea N. Widener, Duncan H. Moseley, Zhiming Liu, Zhengguang Lu, Yongqiang Cheng, Luke L. Daemen, Mykhaylo Ozerov, Joshua Telser, Komalavalli Thirunavukkuarasu, Dmitry Smirnov, Samuel M. Greer, Stephen Hill, J. Krzystek, Karsten Holldack, Azar Aliabadi, Alexander Schnegg, Kim R. Dunbar, Zi-Ling Xue
Summary: The study explores the dynamics of magnetic and phonon excitations in metal complexes, revealing rarely observed spin-phonon coupling through far-IR magnetic spectra analysis. Understanding such couplings may provide guidance in controlling magnetic relaxation in single-molecule magnets.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Sheng Zhang, Jiamin Tang, Linzhou Li, Linbin Yao, Ronghu Zhang, Bing Yin
Summary: Three new mononuclear Dy(III) compounds with different co-ligands have been synthesized and their magnetization dynamics show significant differences. Compound 1 exhibits the best single-molecule magnet properties and its electronic structure is more suitable for single-molecule magnets.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Inorganic & Nuclear
Malihe Babaei Zarch, Masoud Mirzaei, Maryam Bazargan, Sandeep K. Gupta, Franc Meyer, Joel T. Mague
Summary: Two polyoxometalate-based frameworks were successfully designed and synthesized under hydrothermal conditions, featuring complex structures and lanthanoids. They exhibit slow relaxation of magnetization at low temperatures under an applied dc field.
DALTON TRANSACTIONS
(2021)
Review
Chemistry, Inorganic & Nuclear
Qian-Cheng Luo, Yan-Zhen Zheng
Summary: Theoretical calculation is crucial in the field of single-molecule magnets, with the CASSCF method being effective for predicting mononuclear SMM properties. Magnetic exchange needs to be considered for bi- and multi-nuclear SMMs, and can be obtained through methods like Monte Carlo simulation and ab initio calculations. Application of these computational methods for designing high performance SMMs is also discussed.
Review
Chemistry, Multidisciplinary
Riccardo Marin, Gabriel Brunet, Muralee Murugesu
Summary: Single-molecule magnets play a crucial role in quantum information processing and spintronics. The harmonious combination of magnetism and luminescence within single molecules provides insights for emerging next-generation spintronics devices.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Sofia Zanella, Maxime Aragon-Alberti, Carlos D. S. Brite, Fabrice Salles, Luis D. Carlos, Jerome Long
Summary: Luminescent thermometry enables remote temperature detection and has great potential in future technological applications. We demonstrate for the first time that luminescence thermometry can be combined with a complementary temperature readout related to a different property. By taking advantage of the temperature dependence of magnetic and luminescence features in Single-Molecule Magnets (SMM), we develop original dual magneto-optical molecular thermometers that offer a 10-fold improvement in relative thermal sensitivity over the whole temperature range.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Review
Chemistry, Inorganic & Nuclear
Atanu Dey, Prasenjit Bag, Pankaj Kalita, Vadapalli Chandrasekhar
Summary: This article comprehensively reviews Cu/Ln complexes that exhibit single molecule magnet (SMM) and magnetocaloric effect (MCE) properties, emphasizing the significance of exchange interactions in minimizing the quantum tunneling effect.
COORDINATION CHEMISTRY REVIEWS
(2021)
Article
Chemistry, Inorganic & Nuclear
Arpan Mondal, Sanjit Konar
Summary: Two mononuclear dysprosium complexes, one with dimethoxydiphenyleborate and the other with NCS and MeOH, were synthesized. Magnetic measurements indicate the presence of field-induced slow relaxation of magnetization in the former complex, while no such phenomenon was observed in the latter complex. The axial anisotropy provided by the larger ligand affects the magnetic properties, indicating the potential for high-performance Dy-based single-ion magnets.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Multidisciplinary
Aritz Landart-Gereka, Maria Mar Quesada-Moreno, Maria A. Palacios, Ismael F. Diaz-Ortega, Hiroyuki Nojiri, Mykhaylo Ozerov, J. Krzystek, Enrique Colacio
Summary: Replaced pyridine with 1-methyl-imidazol in the arms of a N-6-tripodal ligand to prepare two new Co-II complexes with quasi-ideal triangular prismatic geometry, which act as SIMs with enhanced axial magnetic anisotropy, magnetic relaxation times, and magnetic hysteresis at zero dc field.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Oleksandr Pastukh, Piotr Konieczny, Magdalena Laskowska, Lukasz Laskowski
Summary: The study investigated the magnetic relaxations in Mn-12-stearate single-molecule magnets deposited on the surface of spherical silica nanoparticles. By analyzing the AC magnetic susceptibility dependence on frequency and temperature, relaxation times were derived, showing consistent values with bulk compounds. Additionally, the relaxation parameters of Mn-12-stearate molecules on spherical silica surface were compared with those deposited on other types of nanostructured silica surfaces.
Article
Chemistry, Multidisciplinary
Yu-Xia Wang, Yinina Ma, Jie-Su Wang, Yue Yang, Yun-Nan Guo, Yi-Quan Zhang, Kui-Juan Jin, Young Sun, Peng Cheng
Summary: A new material, ferroelectric single-molecule magnets (FE SMMs), which exhibit single-molecule magnetic behaviors, toroidal magnetic moments, and room-temperature ferroelectricity, has been reported. The presence of toroidal moments and ferroelectricity, along with quantum magnetism, in these rare-earth single-molecule magnets, leads to a unique class of multiferroics.
Review
Chemistry, Multidisciplinary
Vijay S. Parmar, David P. Mills, Richard E. P. Winpenny
Summary: Recent studies have shown that mononuclear lanthanide (Ln) complexes can be high-performing single-molecule magnets (SMMs). The focus is on mononuclear Dy-III alkoxide and aryloxide SMMs with coordination numbers up to eight, covering synthesis, solid-state structures and magnetic attributes. Brief overviews are also provided of mononuclear Tb-III, Ho-III, Er-III and Yb-III alkoxide and aryloxide SMMs.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Physical
Giovanni Li Manni, Ignacio Fdez. Galvan, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-Gonzalez, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdan, Liviu F. Chibotaru, Nicholas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuellar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickael G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferre, Michael Filatov (Gulak), Laura Gagliardi, Marco Garavelli, Leticia Gonzalez, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krosnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo Lopez Rios, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Morchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuan, Thies Romig, Arta Anushirwan Safari, Aitor Sanchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Marti, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sorensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voss, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, Roland Lindh
Summary: This article describes the developments of the open-source OpenMolcas chemistry software environment since spring 2020, focusing on the novel functionalities in the stable branch and interfaces with other packages. These developments cover a wide range of topics in computational chemistry and provide an overview of the chemical phenomena and processes that OpenMolcas can address.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Multidisciplinary
Peng Zhang, Rizwan Nabi, Jakob K. Staab, Nicholas F. Chilton, Selvan Demir
Summary: We have synthesized two new sets of dibismuth-bridged rare earth molecules. The first series contains a bridging diamagnetic Bi22- anion while the second series comprises the first Bi23- radical-containing complexes for any d or f-block metal ions. The Bi23- radical-bridged terbium and dysprosium congeners are single-molecule magnets with magnetic hysteresis. These studies provide important insights into single-molecule magnetism, main group element, rare earth metal, and coordination chemistry.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Barak Alnami, Jon G. C. Kragskow, Jakob K. K. Staab, Jonathan M. M. Skelton, Nicholas F. F. Chilton
Summary: The anisotropy in magnetic susceptibility has a strong effect on the paramagnetic shifts observed in NMR and MRI experiments. Previous research has shown that changes in the molecular geometry can greatly influence the magnetic anisotropy and paramagnetic shift of MRI contrast agents. However, these studies often rely on an idealized symmetric structural model, which may not accurately represent the dynamic structure in solution. In this study, ab initio molecular dynamics simulations are used to examine the evolution of molecular geometry and the impact on paramagnetic NMR shifts under typical experimental conditions. The results reveal significant fluctuations in the shifts, indicating that an idealized structure does not fully capture the solution dynamics.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Rizwan Nabi, Jakob K. Staab, Andrea Mattioni, Jon G. C. Kragskow, Daniel Reta, Jonathan M. Skelton, Nicholas F. Chilton
Summary: Molecular materials are important for the development of optoelectronic and quantum technologies, and the study of spin-phonon coupling is crucial for understanding energy transfer processes and spin dynamics. Ab initio methods can accurately calculate spin-phonon coupling and spin dynamics in molecular solids, as demonstrated in this study.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Review
Chemistry, Multidisciplinary
Jon G. C. Kragskow, Andrea Mattioni, Jakob K. Staab, Daniel Reta, Jonathan M. Skelton, Nicholas F. Chilton
Summary: Electron-phonon coupling plays a crucial role in various physical phenomena, such as photosynthesis, catalysis, and quantum information processing. One area of significant interest is the study of single-molecule magnets for the miniaturization of binary data storage media. Progress in synthetic organometallic chemistry has led to the observation of molecular magnetic memory effects at higher temperatures. However, understanding the interplay between phonons and molecular spin states is still a challenge. This Tutorial Review aims to introduce the topics of phonons, molecular spin-phonon coupling, and magnetic relaxation, and to outline relevant theories using traditional perturbative approaches and modern open quantum systems methods.
CHEMICAL SOCIETY REVIEWS
(2023)
Article
Chemistry, Physical
Giovanni Li Manni, Ignacio Fdez. Galvan, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-Gonzalez, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdan, Liviu F. Chibotaru, Nicholas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuellar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickael G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferre, Michael Filatov(Gulak), Laura Gagliardi, Marco Garavelli, Leticia Gonzalez, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krosnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo Lopez Rios, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Morchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuan, Thies Romig, Arta Anushirwan Safari, Aitor Sanchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Marti, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sorensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voss, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, Roland Lindh
Summary: This article describes the recent developments in the open-source chemistry software environment, OpenMolcas, since spring 2020. It focuses on the new functionalities and interfaces with other packages. The article presents various topics in computational chemistry, including electronic structure theory, electronic spectroscopy simulations, molecular structure optimizations, ab initio molecular dynamics, and other new features. Overall, it highlights the capabilities of OpenMolcas in addressing chemical phenomena and processes, making it an attractive platform for advanced atomistic computer simulations.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)