Article
Chemistry, Physical
Song Xu, Mengyang Li, Gerui Pei, Pei Zhao, Xintian Zhao, Guanchen Wu, Chuncai Kong, Zhimao Yang, Masahiro Ehara, Tao Yang
Summary: The study utilized first-principles calculations to investigate the characteristics of 20-electron transition metal complexes, providing insights into their stability and electronic properties through analysis of their structures, orbital distributions, and bonding nature.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Stefano Borocci, Felice Grandinetti, Nico Sanna
Summary: The nature of a-hole interactions was studied by contrasting dispersive complexes LAr (L = He, Ne, Ar, HF) with L-ArBeO. The latter features a a-hole at the Ar atom, enhancing induction or electrostatics over dispersion. The effects depend on the polarizability and electrostatic potential of He, Ne, Ar, and HF, with these properties playing a significant role in a-hole interactions. The study suggests that ArBeO complexes serve as suitable model systems for further insights.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Mathew Daniel, Susan G. Duggan, Kyung Seol, Gregory J. McManus, Nilesh R. Dhumal
Summary: The ionic conductivity of solid polymer electrolytes is influenced by the interactions between the polymer, Li+ ions, and anions. This study used density functional calculations to analyze the molecular interactions in a specific polymer system and investigated their effects on the vibrational spectrum.
Article
Chemistry, Multidisciplinary
Parameswaran Parvathy, Pattiyil Parameswaran
Summary: This study reports a new carbon complex with a centrally symmetric structure, which exhibits ambiphilicity in the same direction. The carbene center in this complex shows high proton affinity and acts as a good 2e(-) donor to Lewis acids and transition metal fragment. Furthermore, it possesses the characteristics of 3c-2e(-) bonds and generates low-lying virtual orbitals, enabling reactions with Lewis bases.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Inorganic & Nuclear
Alexander L. Estrada, Taveechai Wititsuwannakul, Klemenz Kromm, Frank Hampel, Michael B. Hall, John A. Gladysz
Summary: This study investigates the reactions of Diphenyldiazomethane and [(eta(5)-C5H5)Re(NO)(PPh3)](+) BF4(-), as well as their reactions with copper powder and NaOCH3, resulting in different compounds. The properties of these compounds are studied through crystal structures and DFT calculations.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Physical
Stefan Coetzee, Mark M. Turnbull, Christopher P. Landee, Jeffrey C. Monroe, Merce Deumal, Juan. J. Novoa, Melanie Rademeyer
Summary: Halide-bridged polymers have attracted significant attention for their diverse properties and potential applications. This study investigates two isostructural CuClMI and CuBrMI polymers, as well as a related CuClPYR polymer, and reveals their magnetic properties and the effect of ligand orientation on the magnetic exchange. The findings suggest the possibility of constructing a spin device that can switch between singlet and triplet states by manipulating the orientation of the satellite/terminal ligand.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Aditi Vatsa, Sumanta Kumar Padhi
Summary: The [Ru(eta(6)-benzene)(L)Cl] complexes were synthesized and used for the dehydrogenation of formic acid. The catalytic activity of the complexes was studied under different conditions, and the mechanism of the dehydrogenation reaction was explained.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Taveechai Wititsuwannakul, Michael B. Hall, John A. Gladysz
Summary: The dichloromethane ligand in [(η^5-C5H5)Re(NO)(PPh3)(ClCH2Cl)](+)X- can undergo displacement by various ligands with different reaction pathways, resulting in retention of configuration at rhenium. The substitution reactions can be categorized into concerted frontside displacements with stronger nucleophiles and neighboring group participation with weaker nucleophiles, as studied by density functional theory.
Article
Biochemistry & Molecular Biology
Chengqing Zhang, Xiaohua Liu, Lifeng Tan
Summary: In this study, two different η(6)-arene Ru(II) complexes, Ru1 and Ru2, with fluorine substituent positions were synthesized and characterized for their binding with poly(U)*poly(A)·poly(U) triplex. It was found that Ru2 exhibited slightly higher binding affinity than Ru1, and both complexes similarly increased the stabilization of the third strand without affecting the template duplex stability significantly.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Maximilian Roca Jungfer, Moritz Johannes Ernst, Adelheid Hagenbach, Ulrich Abram
Summary: This study reports the unexpected formation of two products, a dimeric technetium(I) complex [{Tc(NO)(L-OMe)(PPh3)Cl}(2)Ag](PF6) containing a central Ag+ ion, and a cationic Tc(II) compound [Tc(NO)(L-OMe)(PPh3)Cl](PF6), when [Tc-I(NO)(L-OMe)(PPh3)Cl] reacts with Ag(PF6). The products were characterized by spectroscopic and X-ray diffraction analysis.
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
(2022)
Article
Biochemistry & Molecular Biology
Rizvan Kamiloglu Askerov, Youness El Bakri, Vladimir Kimovich Osmanov, Sajjad Ahmad, Kandasamy Saravanan, Galina Nikolaevna Borisova, Rovshan Hafiz oglu Nazarov, Evgeny Vladimirovich Baranov, Georgy Konstantinovich Borisov, Diana Georgievna Fukina, Victor Nikolaevich Khrustalev, Aleksandr Vladimirovich Borisov
Summary: New complex compounds were synthesized and their molecular and crystal structures were determined by X-ray diffraction analysis. The study also discussed the physical and chemical properties of these compounds and investigated their interactions with DNA molecules through molecular docking.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2022)
Review
Chemistry, Inorganic & Nuclear
Walker R. Marks, Eric W. Reinheimer, Takele Seda, Lev N. Zakharov, John D. Gilbertson
Summary: The selective coupling of NO by a nonclassical dinuclear dinitrosyliron complex (D-DNIC) to form N2O is reported in this study. The coupling is facilitated by the pyridinediimine (PDI) ligand scaffold, which enables the necessary denticity changes to produce mixed-valent, electron-deficient tethered DNICs.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Wesley J. Transue, Rae Ana Snyder, Jonathan D. Caranto, Donald M. Kurtz Jr, Edward I. Solomon
Summary: This paper describes a particle swarm optimization (PSO) algorithm for fitting ground-state spin Hamiltonian parameters from variable-temperature/variable-field magnetic circular dichroism (MCD) data. The PSO algorithm is used to determine the ground state of two catalytic intermediates from a flavodiiron protein with nitric oxide reductase activity. The fits of the spin Hamiltonians provide important geometric and electronic insight into these species.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Ibon Alkorta, Anthony Legon
Summary: Nucleophilicities NR-B of molecules R-B were determined from the equilibrium dissociation energies D-e of hydrogen-bonded complexes R-BMIDLINE HORIZONTAL ELLIPSISHX. The change in NR-B compared to NH-B allows quantitative measurement of the inductive effect I-R of each group R. An alternative definition of I-R, based on the correlation between NR-B values and the minimum value of the molecular electrostatic surface potential, shows excellent agreement with the original definition.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Physics, Atomic, Molecular & Chemical
Xuefeng Zhao, Bo Jin, Chengyong Zhou, Caixia Yuan, Yanbo Wu
Summary: In this study, a new kind of superhalogen anions Be2H3L2- were designed, which are more stable than their isoelectronic cationic counterparts Be2H3L2'+ and possess well-defined electronic structure. Among them, Be2H3L2- can be regarded as hyperhalogen anions due to their extremely high vertical detachment energies and ultrashort metal-metal distances. Three of the designed species are kinetically viable global energy minima and can be potentially generated and characterized using anion photoelectron spectroscopy.
CHINESE JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Alberto Fernandez-Alarcon, Jochen Autschbach
Summary: This paper presents a conceptual review of a frequently used localized molecular orbital (LMO) analysis method for interpreting NMR parameters in compounds containing elements from across the periodic table. An example focusing on N-15 shielding in a heavy metal complex is presented.
Article
Chemistry, Physical
Jochen Autschbach, Adam Philips
Summary: A comprehensive calculation of proton NMR relaxation in water, acetonitrile, and methane is provided using ab initio and force-field-based molecular dynamics simulations. The formalism developed for the spin-rotation contribution to relaxation can be applied to any molecular symmetry and calculates the full molecular spin-rotation tensors from first-principles using Kohn-Sham DFT. The combination of dipolar contribution calculations leads to near-quantitative agreement with total measured relaxation rates.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Chemistry, Physical
Kais Dhbaibi, Pierpaolo Morgante, Nicolas Vanthuyne, Jochen Autschbach, Ludovic Favereau, Jeanne Crassous
Summary: This study reports the experimental measurement of the photophysical and chiroptical properties of helicene-based pi-conjugated emitters with electron-accepting or donating moieties at low temperature. The samples exhibit strong circularly polarized phosphorescence with high luminescence dissymmetry factor and long lifetime for the most active molecule, the nitro compound. The theoretical investigation reveals that the emissions of singlet and triplet excited states mainly come from the helicene core with different rotatory strengths due to the absence of strong mixing between these states.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Henry H. Wilson, Xiaojuan Yu, Thibault Cheisson, Patrick W. Smith, Pragati Pandey, Patrick J. Carroll, Stefan G. Minasian, Jochen Autschbach, Eric J. Schelter
Summary: We report a rare and highly reactive lanthanide-ligand complex with multiple bonds. These complexes are important for understanding 4f/5d-bonding in comparison to d-block and actinide congeners. In this study, we isolated and characterized a bridging cerium(IV)-nitride complex: [(TriNOx)Ce(Li2 mu-N)Ce(TriNOx)][BArF4], which is the first molecular cerium-nitride. The compound was obtained by deprotonating a monometallic cerium(IV)-ammonia complex: [CeIV(NH3)-(TriNOx)][BArF4]. The Ce=N bond length in [(TriNOx)Ce(Li2 mu-N)Ce(TriNOx)][BArF4] was determined to be 2.117(3) angstrom. Vibrational and X-ray spectroscopic studies confirmed the +4 oxidation state of cerium, and computational analyses revealed the strong involvement of the cerium 4f shell in bonding.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Correction
Chemistry, Multidisciplinary
Yi Shen, Xiaojuan Yu, Qingyu Meng, Yang-Rong Yao, Jochen Autschbach, Ning Chen
Summary: This study demonstrated through experiments that there are different triangular thorium carbide clusters formed in the structures of ThC2@C(82) and Th@C-84, which was unexpected.
Article
Chemistry, Multidisciplinary
Fabrice Pointillart, Jessica Flores Gonzalez, Haiet Douib, Vincent Montigaud, Charles J. McMonagle, Boris Le Guennic, Olivier Cador, Dawid Pinkowicz, Michael R. Probert
Summary: The extreme sensitivity of trivalent lanthanide ions to crystal field variations leads to the emergence of single-molecule magnetic switching under various stimuli. Pressure can be used as an external stimulus to finely tune the magnetic modulation of single-molecule magnets, instead of traditional methods like light irradiation or chemical reactions. Experimental investigation of a well-known single-molecule magnet under high applied pressures demonstrated reversible piezo-chromic properties and pressure modulation of slow magnetic relaxation behavior, which were supported by ab initio calculations. The magnetic study of a diluted sample indicated that variations in the electronic structure mainly have an intermolecular origin with weak intramolecular contribution.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Multidisciplinary
Aaron D. Nicholas, Ana Arteaga, Lucas C. Ducati, Edgar C. Buck, Jochen Autschbach, Robert G. Surbella III
Summary: We investigated the structural, vibrational, and optical properties of americium formate (Am(CHO2)(3)) crystals synthesized via the in situ hydrolysis of dimethylformamide (DMF). The coordination polymer is isomorphous to several lanthanide analogs and features a unique local C-3v symmetry. The metal-ligand bonding interactions were predominantly ionic, and the metal-oxygen bonds increased in strength from Nd-O. The unusual emission behavior observed in the spectrum was attributed to the C-3v coordination environment of the metal center.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Samir Meskaldji, Lotfi Belkhiri, Remi Maurice, Karine Costuas, Boris Le Guennic, Abdou Boucekkine, Michel Ephritikhine
Summary: The magnetic properties of trinuclear Schiff base complexes M2AnLi have been theoretically investigated. The presence of covalent bonding within the Cu-O-U coordination favors superexchange coupling between the transition metal and the uranium magnetic centers, explaining the observed magnetic transition. The study of mixed ZnCuULi and Cu2ThLi complexes supports the aforementioned conclusions.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Moritz Bernhardt, Maciej D. D. Korzynski, Zachariah J. J. Berkson, Fabrice Pointillart, Boris Le Guennic, Olivier Cador, Christophe Coperet
Summary: Generating or retaining slow magnetic relaxation in surface-immobilized single-molecule magnets (SMMs) from molecular precursors is a challenging task. However, a material with SMM characteristics has been successfully generated by chemisorption of (Cp-ttt)(2)DyCl on a silica surface containing tailored Lewis acidic Al-(III) sites. Detailed studies reveal slow magnetic relaxation up to 51 K, hysteresis up to 8 K, and an effective energy barrier (U (eff)) of 449 cm(-1), the highest reported for a supported SMM.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Inorganic & Nuclear
Basharat Ali, Gregoire David, Frederic Gendron, Xiao-Lei Li, Olivier Cador, Winfried Plass, Boris Le Guennic, Jinkui Tang
Summary: We report a novel dodecanuclear CuII compound with a cyclic topology achieved by four two-connecting approximately flat C-3-symmetric guanidine-based ligands. The compound exhibits strong antiferromagnetic coupling within the Cu-3-triangles, leading to spin-frustrated systems. However, the weak antiferromagnetic couplings between the triangle units are challenging to accurately describe.
Article
Chemistry, Multidisciplinary
Moritz Bernhardt, Lukas Latsch, Boris Le Guennic, Christophe Coperet
Summary: This work models surface sites with ten neutral complexes and investigates their potential as single-molecule magnets. The results show that the spatial position of the anionic ligands significantly influences the magnetic properties, while the neutral ligands have a minor role.
HELVETICA CHIMICA ACTA
(2023)
Editorial Material
Chemistry, Inorganic & Nuclear
Jochen Autschbach, Stefanie Dehnen
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
S. Skanthakumar, Xiaojuan Yu, Jochen Autschbach, L. Soderholm
Summary: BaPuO3 and SrPuO3 were synthesized and their magnetic properties were studied. The magnetic susceptibility measurements showed evidence of long-range magnetic order at higher temperatures. Ab initio wave function calculations provided further insight into the magnetic behavior.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Liwei Guo, Zilong Li, Marie Cordier, Remi Marchal, Boris Le Guennic, Cedric Fischmeister
Summary: Research has found that new ruthenium and iridium complexes can efficiently dehydrogenate formic acid without any additives, providing a new approach to reducing the cost of energy transition.
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)