Results 211 to 220 of about 29,825 (268)

Discovery of Non-Isolated-Pentagon-Rule Fullerenes from Computational Characterization of U2O@C72.

Inorganic Chemistry, 2021
The reported actinide-based endohedral clusterfullerenes (ECFs) are rather scarce thus far. Though several members have been detected in mass spectra, their exact structures and properties mostly remain unclear.
Le Yang, Bo Li, Xiao‐Li Gu, K. Niu, Peng Jin   +4 more
semanticscholar   +1 more source

Structure, bonding, and energetics of C72− isomers

The Journal of Chemical Physics, 1998
Several isomers of C72− were studied with electron correlation methods and augmented, correlation-consistent basis sets. All are thermodynamically stable with respect to dissociation into C5− and C2− anions. Isomerization energies are less than 5 kcal/mol at the highest level of theory.
O. Dolgounitcheva, V. G. Zakrzewski, J. V. Ortiz   +2 more
openaire   +2 more sources

Experimental and Theoretical Investigation on the Molecular Structures of  Pr@C72, Pr2@C72  and and Their Functionalized Adducts

ECS Meeting Abstracts, 2017
A novel Pr-based mono-metallofullerene derivative, Pr@C72(C6H3Cl2), was successfully prepared and isolated and its molecular structure was verified as Pr@C2(10612)-C72(C6H3Cl2) by combined UV-visible-near-infrared absorption spectroscopy and quantum mechanics characterization, as well as a comparison with the structurally characterized analogue La ...
Yanli Zhao, Haitao Yu, Yongfu Lian
openaire   +1 more source

Synthesis and Structural Studies of Two Paramagnetic Metallofullerenes with Isomeric C72 Cage.

Inorganic Chemistry, 2019
We synthesized and isolated two paramagnetic metallofullerenes of La@C72 and Y@C72 with different fullerene cages, which were characterized by electron paramagnetic resonance (EPR) spectroscopy and theoretical calculations. DFT calculations disclosed two
Chong Zhao, Mingzhe Nie, Haibing Meng, Chunru Wang, Taishan Wang   +4 more
semanticscholar   +1 more source

C72 isomers: the IPR-satisfying cage is disfavored by both energy and entropy

Chemical Physics Letters, 2004
Abstract Relative concentrations of seven isomeric C 72 cages (one species with isolated pentagons, two isomers with a pentagon–pentagon junction, a cage with a heptagon, a cage with two heptagons, and two isomers each with two pentagon–pentagon fusions) are computed using the Gibbs energy in a broad temperature interval.
Kaoru Kobayashi, Kazuya Ishimura, Zdeněk Slanina, Shigeru Nagase   +3 more
openaire   +2 more sources

C72 - C168 (5115 - 5151)

, 2005
G. Schudt-Weitz, I. Strell
openalex   +2 more sources

Formation of C2v-C72(11188)Cl4: A Particularly Stable Non-IPR Fullerene.

Journal of Physical Chemistry A, 2018
Halogenation has been one of the most used strategies to explore the reactivity of empty carbon cages. In particular, the higher reactivity of non-IPR fullerenes, i.e., those fullerenes that do not satisfy the isolated pentagon rule (IPR), has been used ...
Antonio Moreno-Vicente, Laura Abella, K. Azmani, A. Rodríguez‐Fortea, J. Poblet   +4 more
semanticscholar   +1 more source

First-principles studies on the structural and spectral properties of C72 isomers and the chlorinated derivative C72Cl4.

Physical Chemistry, Chemical Physics - PCCP, 2016
X-ray photoelectron (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra, as well as the ground-state electronic/geometrical structures of two important isomers of the elusive C72 fullerene family (C2v- and D6d-symmetry, respectively) and
Jiayuan Qi, Xiaoying Hu, Huanhuan Zhu, Meifang Zheng   +3 more
semanticscholar   +1 more source

Regioselective cage opening of La2 @D2 (10611)-C72 with 5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine.

Angewandte Chemie, 2015
The thermal reaction of the endohedral metallofullerene La2 @D2 (10611)-C72 , which contains two pentalene units at opposite ends of the cage, with 5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine proceeded selectively to afford only two bisfulleroid isomers ...
M. Yamada, Yasuhiro Muto, H. Kurihara, Z. Slanina, Mitsuaki Suzuki, Y. Maeda, Y. Rubin, M. Olmstead, A. Balch, S. Nagase, Xing Lu, T. Akasaka   +11 more
semanticscholar   +1 more source

Stage Four of Consumer Development: Co-Purchase (48–C72 Months)

, 2007
James U. McNeal
openalex   +3 more sources