NC unit trapped by fullerenes: a density functional theory study on Sc3NC@C2n (2n = 68, 78 and 80)
Literature Information
Zhen Zhou, Ce Hao, Zhanxian Gao, Kai Tan, Xin Lu, Zhongfang Chen
Endohedral metallofullerenes (EMFs) with a trapped cluster size larger than four are rather scarce. Inspired by a recent experimental observation, we explored the possibility of encapsulating an unusual Sc3NC unit in three representative fullerene cages, namely, C68, C78 and C80, by means of density functional computations. The geometries, electronic and electrochemical redox properties of the corresponding EMFs, Sc3NC@C2n (2n = 68, 78 and 80), were investigated. These novel EMFs all have very favorable binding energies, implying a considerable possibility for experimental realization. The recently observed m/z = 1121 peak in the mass spectroscopy was characterized as Sc3NC@C80. Notably the lowest-energy isomer of Sc3NC@C78 has a non-IPR C78 outer cage, the possibility to accommodate five atoms inside a fullerene as small as C68 is also intriguing. Moreover, the intracluster and metal-cage covalent interactions were revealed by a quantum theory of atoms in molecules study. Infrared absorption spectra and 13C nuclear magnetic resonance spectra were also computed to assist future experimental characterization.
Related Literature
Structure of clean and hydrated α-Al2O3 (102) surfaces: implication on surface charge
Sylvain Cristol
DOI: 10.1039/C0CP01295E
Quantum mechanics study and Monte Carlo simulation on the hydrolytic deamination of 5-methylcytosine glycol
Cheng Hua Zhang, Chan Kyung Kim, Ying Xue
DOI: 10.1039/C0CP02783A
Modeling and characterization of extremely thin absorber (eta) solar cells based on ZnO nanowires
Iván Mora-Seró, Sixto Giménez, Francisco Fabregat-Santiago, Eneko Azaceta, Ramón Tena-Zaera, Juan Bisquert
DOI: 10.1039/C1CP20352E
Mechanisms and advancement of antifading agents for fluorescence microscopy and single-molecule spectroscopy‡
Andreas Maiser, Christian Steinhauer, Lothar Schermelleh
DOI: 10.1039/C0CP01919D
Simulation and measurement of complete dye sensitised solar cells: including the influence of trapping, electrolyte, oxidised dyes and light intensity on steady state and transient device behaviour
Piers R. F. Barnes, Assaf Y. Anderson, James R. Durrant, Brian C. O'Regan
DOI: 10.1039/C0CP01554G
Protonation of the oxygen axial ligand in galactose oxidase model compounds as seen with high resolution X-ray emission experiments and FEFF simulations
Ana Mijovilovich, Sylvain Hamman, Fabrice Thomas, Frank M. F. de Groot, Bert M. Weckhuysen
DOI: 10.1039/C0CP01144D
Effect of organic vapors and potential-dependent Raman scattering of 2,6-dimethylphenylisocyanide on platinum nanoaggregates
Kwan Kim, Kyung Lock Kim, Jeong-Yong Choi, Kuan Soo Shin
DOI: 10.1039/C0CP01619E
Effects of conformational flexibility of alkyl chains of cations on diffusion of ions in ionic liquids
Seiji Tsuzuki, Hajime Matsumoto, Wataru Shinoda, Masuhiro Mikami
DOI: 10.1039/C0CP02087G
Well-defined nanoporous palladium for electrochemical reductive dechlorination
Wenjing Li, Lihui Huang, Yi Ding
DOI: 10.1039/C0CP02178D
On the hydrogen bond networks in the water–methanol mixtures: topology, percolation and small-world
Juliana Angeiras Batista da Silva, Francisco George Brady Moreira, Vivianni Marques Leite dos Santos, Ricardo Luiz Longo
DOI: 10.1039/C0CP01802C
You might also like
How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?
Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...
What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?
5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...
What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?
(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...
How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?
Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...
What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?
When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...
What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?
Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...
Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?
(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...
What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?
Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...
Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?
2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...
How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?
3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












![9H-Fluoren-9-ylmethyl [(2S)-1-hydroxy-3-(1H-indol-3-yl)-2-propanyl]carbamate structure 9H-Fluoren-9-ylmethyl [(2S)-1-hydroxy-3-(1H-indol-3-yl)-2-propanyl]carbamate structure](https://static.chemtradehub.com/structs/153/153815-60-2-a67d.webp)

