Noble gas dimers confined inside C70
Literature Information
Sara Gómez, Albeiro Restrepo
The potential energy surfaces for the interior rotation of a series of pairs of noble gas atoms encapsulated in the C70 cavity have been explored. He2@C70, Ne2@C70, Ar2@C70, HeNe@C70, HeAr@C70 and NeAr@C70 were chosen as case studies. Our calculations suggest stable minima with the two noble gas atoms lying along the symmetry axis of the fullerene. Transition states for the rotations are expected to occur when the two atoms are located in the symmetry plane perpendicular to the C5 axis. The energy barriers for the rotations are predicted to be in the 5–64 kcal mol−1 range, significantly increasing with the size of the noble gas atoms inside C70. These energy barriers lead to a wide range of rate constants, including those characteristic of very fast internal rotations, of the order of k = 2.40 × 109 s−1 for He2@C70, and those describing very slow rotations, of the order of k = 1.80 × 10−33 s−1 for Ar2@C70. It is mandatory to correct for the basis set superposition error to calculate accurate binding energies.
Related Literature
Engineered aptamers for molecular imaging
Bingqian Lin, Feng Xiao, Jinting Jiang, Zhengjia Zhao, Xiang Zhou
DOI: 10.1039/D3SC03989G
Plasmon-mediated dehydrogenation of the aromatic methyl group and benzyl radical formation
Govinda Ghimire, Alexander M. Mebel, Shuai Chang
DOI: 10.1039/D3SC05847F
Oxidative cleavage of ketoximes to ketones using photoexcited nitroarenes
Lucas T. Göttemann, Stefan Wiesler, Richmond Sarpong
DOI: 10.1039/D3SC05414D
Engineering TADF, mechanochromism, and second harmonic up-conversion properties in regioisomeric substitution space
Abhijit Chatterjee, Joy Chatterjee, Subrahmanyam Sappati, Riteeka Tanwar, Madan D. Ambhore, Habibul Arfin, Rintu M. Umesh, Mayurika Lahiri, Pankaj Mandal, Partha Hazra
DOI: 10.1039/D3SC04280D
Computationally guided bioengineering of the active site, substrate access pathway, and water channels of thermostable cytochrome P450, CYP175A1, for catalyzing the alkane hydroxylation reaction
Mohd Taher, Kshatresh Dutta Dubey, Shyamalava Mazumdar
DOI: 10.1039/D3SC02857G
A copper(ii) peptide helicate selectively cleaves DNA replication foci in mammalian cells
Ana Alcalde-Ordóñez, Natalia Barreiro-Piñeiro, Bríonna McGorman, Jacobo Gómez-González, David Bouzada, Francisco Rivadulla, M. Eugenio Vázquez, Andrew Kellett, José Martínez-Costas, Miguel Vázquez López
DOI: 10.1039/D3SC03303A
Photoinduced cerium-catalyzed C–H acylation of unactivated alkanes
Jing Cao, Joshua L. Zhu, Karl A. Scheidt
DOI: 10.1039/D3SC05162E
New light on the imbroglio surrounding the C8H +6 isomers formed from ionized azulene and naphthalene using ion–molecule reactions
Corentin Rossi, Giel Muller, Sandesh Gondarry, Paul M. Mayer, Ugo Jacovella
DOI: 10.1039/D3SC03015F
You might also like
How is 3-(2-Bromoimidazo[2,1-b]thiazol-6-yl)propanoic acid hydrochloride (CAS: 1187830-80-3) typically synthesized?
3-(2-Bromoimidazo[2,1-b]thiazol-6-yl)propanoic acid hydrochloride is typically s...
How is 2-Isopropyl-1,3-dioxane-5-carboxylic acid (CAS: 116193-72-7) typically synthesized?
2-Isopropyl-1,3-dioxane-5-carboxylic acid is typically synthesized by the carbox...
What is Alisporivir (CAS: 254435-95-5)?
Alisporivir (CAS: 254435-95-5) is an antiviral medication used in the treatment ...
What are the physical and chemical properties of [1,2,4]triazolo[3,4-a]phthalazine (CAS: 234-80-0)?
[1,2,4]triazolo[3,4-a]phthalazine (CAS: 234-80-0) is a crystalline compound with...
What regulatory guidelines apply to (2S)-5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl methyl beta-D-glucopyranosiduronate (CAS: 1985597-72-5)?
Regulatory guidelines for (2S)-5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2...
Is 2,2-Difluorocyclohexanamine hydrochloride (CAS: 921602-83-7) safe?
2,2-Difluorocyclohexanamine hydrochloride is generally safe when handled under p...
What are the main uses of 3-Nitro-2-phenylthiophene (CAS: 18150-94-2)?
3-Nitro-2-phenylthiophene is primarily used in the synthesis of other organic co...
What is 1-(Trifluoroacetyl)-4-piperidinecarbonitrile (CAS: 77940-79-5)?
1-(Trifluoroacetyl)-4-piperidinecarbonitrile (CAS: 77940-79-5) is a colorless to...
What is the market or research trend for 1,3,6,8-Tetranitro-9H-carbazole (CAS: 4543-33-3)?
Research and market trends for 1,3,6,8-Tetranitro-9H-carbazole (CAS: 4543-33-3) ...
How should waste containing Dibenzo[b,d]thiophen-1-ylboronic acid (CAS: 1245943-60-5) be handled?
Waste containing Dibenzo[b,d]thiophen-1-ylboronic acid (CAS: 1245943-60-5) shoul...
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.














