Article
Chemistry, Multidisciplinary
Avinash Dhamija, Chandan K. Das, Young Ho Ko, Younghoon Kim, Rahul Dev Mukhopadhyay, Anilkumar Gunnam, Xiujun Yu, In-Chul Hwang, Lars Schaefer, Kimoon Kim
Summary: This study reports the construction of a supramolecular rotor in a porous Zn-metallated porphyrinic cage and the control of its dual motions by external stimuli, which has important potential applications.
Article
Chemistry, Physical
Minzhong Xu, Peter M. Felker, Zlatko Bacic
Summary: This paper presents a new methodology that allows rigorous quantum calculation of molecules in nanoscale cavities. The simulated spectra reflect the dynamics of the confined molecules and show good agreement with experimental results.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Multidisciplinary Sciences
Jiaxin Zhuang, Roser Morales-Martinez, Jiangwei Zhang, Yaofeng Wang, Yang-Rong Yao, Cuiying Pei, Antonio Rodriguez-Fortea, Shuao Wang, Luis Echegoyen, Coen de Graaf, Josep M. Poblet, Ning Chen
Summary: Studying the nature of actinide-actinide bonds is crucial for understanding the electronic structure of the 5f elements, but the synthesis of these chemical bonds remains highly challenging. In this study, a strong covalent Th-Th bond formed between two rarely accessible Th3+ ions is reported.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Yuxi Lu, Chong Zhao, Jie Zhang, Wang Li, Jiayi Liang, Linshan Liu, Yongguang Li, Chunru Wang, Taishan Wang
Summary: In this study, a molecular brake hoop was developed to control the motion of metal atoms inside fullerene cage. The [12]CPP molecule was used to slow down the rotation of internal metallic cluster through host-guest interaction. The results provide insight into the development of endohedral metallofullerene as a molecular rotor.
SCIENCE CHINA-CHEMISTRY
(2022)
Article
Chemistry, Physical
Orlando Carrillo-Bohorquez, Alvaro Valdes, Rita Prosmiti
Summary: An efficient quantum fully coupled computational scheme is introduced within the MCTDH approach to handle computations of translational-rotational-vibrational states and energies of light-molecule endofullenes. Quantum calculations on energy levels for a water molecule inside C-60 fullerene reveal insights into the impact of water encapsulation on quantum features and aspects of quantized intermolecular dynamics upon confinement.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Inorganic & Nuclear
Ze Fu, Min Guo, Yang-Rong Yao, Qingyu Meng, Yingjing Yan, Qin Wang, Yi Shen, Ning Chen
Summary: This study successfully synthesized and characterized two novel metal nitride cluster fullerenes (NCFs), and found that the clusters in these structures tend to shift to one side of the fullerene cage and exhibit a pyramid-like shape. This provides new insight into the interaction mechanisms between the clusters and carbon cages.
INORGANIC CHEMISTRY FRONTIERS
(2022)
Article
Chemistry, Physical
George Razvan Bacanu, Tanzeeha Jafari, Mohamed Aouane, Jyrki Rantaharju, Mark Walkey, Gabriela Hoffman, Anna Shugai, Urmas Nagel, Monica Jimenez-Ruiz, Anthony J. Horsewill, Stephane Rols, Toomas Room, Richard J. Whitby, Malcolm H. Levitt
Summary: This study utilizes terahertz spectroscopy and inelastic neutron scattering to determine the potential energy function for the nonbonded interaction between helium atoms and C-60 fullerene cages. The experimentally derived potential is compared to estimates from quantum chemistry calculations and sums of empirical two-body potentials.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Samuel P. Jarvis, Hongqian Sang, Filipe Junqueira, Oliver Gordon, Jo E. A. Hodgkinson, Alex Saywell, Philipp Rahe, Salvatore Mamone, Simon Taylor, Adam Sweetman, Jeremy Leaf, David A. Duncan, Tien-Lin Lee, Pardeep K. Thakur, Gabriella Hoffman, Richard J. Whitby, Malcolm H. Levitt, Georg Held, Lev Kantorovich, Philip Moriarty, Robert G. Jones
Summary: The study showed that water (H2O) and hydrogen fluoride (HF) molecules encapsulated inside a C60 cage experience significant internal rotational motion and substantial intra-cage electrostatic interaction. Despite their off-center positions, these molecules do not affect the endofullerene's frontier orbitals.
COMMUNICATIONS CHEMISTRY
(2021)
Article
Chemistry, Physical
Yoji Horii, Hal Suzuki, Yuji Miyazaki, Motohiro Nakano, Shota Hasegawa, Yoshifumi Hashikawa, Yasujiro Murata
Summary: Low-temperature heat capacity analysis of an NO-encapsulated fullerene derivative revealed low-energy reorientational motions and strong magnetic anisotropy of the NO molecule, with only a small number of NO molecules participating. The paramagnetic nature of the NO molecules was confirmed even at 1 K. Ab-initio calculations showed that the magnetic properties of the NO unit are highly dependent on its surroundings, allowing for the estimation of the conformation of the fullerene cage.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Astronomy & Astrophysics
P. H. R. S. Moraes, G. Panotopoulos, I Lopes
Summary: This study investigates the properties of exotic stars made entirely of dark matter, considering intrinsic anisotropies that have been ignored so far. Semi-analytical solutions to the structure equations are obtained, showing that these solutions behave well within general relativity and can describe realistic astrophysical configurations. A direct comparison with isotropic counterparts with the same radius reveals that the latter are slightly more massive.
Article
Chemistry, Physical
Arpita Poddar, C. N. Ramachandran, Pratim Kumar Chattaraj
Summary: In this study, the properties of HF and its dimer inside C-60 were investigated using density functional theory. Encapsulation led to elongation of HF bond lengths and instability of (HF)(2)@C-60 for all functionals. A red shift in HF stretching frequencies was observed, indicating non-covalent interactions between HF dimer and the C-60 cage. Energy decomposition analysis showed that (HF)(2)@C-60 system was unstable except for the functional BP86-D3. QTAIM analysis confirmed the presence of a bond critical point in the hydrogen bond region of the L-shaped (HF)(2)@C-60.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Physical
Clement Wespiser, Thomas Putaud, Yulia Kalugina, Armand Soldera, Pierre-Nicholas Roy, Xavier Michaut, Patrick Ayotte
Summary: The research investigates the rotational-translational coupling of confined water using a confined rotor model, revealing the interaction and mixing of quantized rotational and frustrated translational energy levels. The study examines the dependence of the magnitude of the rotation-translation coupling on the model confinement potential, intricate mixing schemes, and their impact on the ro-translational energy levels.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Clement Wespiser, Patrick Ayotte, Armand Soldera
Summary: The differences in rotational and rovibrational spectra of water molecules in gas-phase and matrix-isolated environments are explained using the confined rotor model. Molecular dynamics simulations show that the mass distribution of isotopomers affects the rotational and translational dynamics of confined asymmetric rotors and their coupling with argon phonons. Trajectory analysis reveals that the preferred orientation of water molecules can be strongly influenced by their interaction potential with the confinement medium, leading to insights on the confining potential and rotation-translation coupling from classical molecular dynamics simulations.
MOLECULAR SIMULATION
(2021)
Article
Chemistry, Inorganic & Nuclear
Francis L. Pratt, Tatiana Guidi, Pascal Manuel, Christopher E. Anson, Jinkui Tang, Stephen J. Blundell, Annie K. Powell
Summary: Fe-19 is a molecular cluster system containing nineteen Fe(III) ions, exhibiting single-molecule magnet behavior with an easy axis close to the Fe1-Fe10 axis and significant intermolecular superexchange interactions. The system also shows magnetic excitations and exchange interactions with strengths eight times greater than dipolar coupling over distances of about 10 angstroms.
Article
Chemistry, Multidisciplinary
Maja A. Dunstan, Marina Cagnes, Wasinee Phonsri, Keith S. Murray, Richard A. Mole, Colette Boskovic
Summary: Lanthanoid single-molecule magnets exhibit slow magnetic relaxation at low temperatures, influenced by crystal packing effects. The study on a family of compounds sheds light on the impact of crystal lattice on the slow magnetic relaxation of Tb and Dy compounds, providing insights for the future development of Ln-SMMs in devices.
AUSTRALIAN JOURNAL OF CHEMISTRY
(2022)