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Isomers of C78. Competition between electronic and steric factors
Chemical Physics Letters, 1993Abstract Ab initio Hartree-Fock (3-21G and 6-31G*(5d) calculations on the structures and stabilities of the low-energy isomers of C 78 are reported. The energy ordering of the isomers can be interpreted in terms of two different physical effects: an electronic factor which maximizes the resonance stabilization energy and a steric factor which ...
Krishnan Raghavachari +1 more
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Fullerene isomerism: isolation of c2v,-c78 and d3-c78.
Science (New York, N.Y.), 2010Early reports on the formation of the higher fullerenes C(76), C(78), C(84), C(90), and C(94) by resistive heating of graphite stimulated theoretical calculations of possible cage structures for these all-carbon molecules. Among the five fullerene structures with isolated pentagons found for C(78), a closed-shell D3h-isomer was predicted to form ...
F, Diederich +5 more
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An ab initio study of the C78 fullerene isomers
Chemical Physics Letters, 1992Abstract The five possible isolated-pentagon fullerene isomers of C 78 are investigated employing the Hartree—Fock self-consistent field method with minimal and double-zeta quality basis sets. Of the five structures, two have C 2v symmetry (C 2v (I) and C 2v (II)), two others have D 3h symmetry (D 3h (I) and D 3h (II)) and the last has D 3 ...
John R. Colt, Gustavo E. Scuseria
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Topological characterization of five C78 fullerene isomers
Chemical Physics Letters, 1993Abstract The characteristic polynomials of five preferable fullerene cages with isolated pentagons are computed and compared. It is shown that one needs at least the twelfth coefficient in the characteristic polynomial to discriminate the five isomers.
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Electronic structure of the two C78 isomers with C2v symmetry
Chemical Physics Letters, 1996Abstract The electronic structure of the two C 78 isomers with C 2v symmetry has been studied in the solid state using electron energy-loss spectroscopy in transmission and photoemission spectroscopy. We show that the two isomers differ considerably in both their occupied and unoccupied structure as well as regarding their electronic excitation ...
Knupfer, Michael +8 more
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NMR characterization of isomers of C78, C82 and C84 fullerenes
Nature, 1992FOLLOWING the development of a method for bulk synthesis of C60 and other fullerenes1, the isolation of higher fullerenes ranging from C76 to C96 has been achieved using chromatographic techniques2–5. Whereas C60 and C70 have unique, high-symmetry structures6, theoretical calculations for fullerenes larger than C76 have suggested that each may exist in
Koichi Kikuchi +9 more
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High Regioselective Cycloaddtion of Sc3N@C78 with Aryl Oxiranes
ECS Meeting Abstracts, 2019Endohedral metallofullerenes (EMFs) with entrapping atoms and clusters have many superior properties due to the electron transfer from inner clusters to outer carbon cages, enabling them numerous potential applications in the fields of single molecule magnet, energy conversion, nano devices.
Muqing Chen +3 more
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Formation of titanium-carbide in a nanospace of C78 fullerenes
Chemical Physics Letters, 2007Abstract Geometric and electronic structures of C 78 fullerenes encapsulating two Ti atoms and a C 2 molecule are studied by the first-principle total energy calculations. We find that the substantial hybridization between the 3d state of Ti atoms and the 2p state of C atoms results in the formation of weak covalent bonds between them and that the ...
Minoru Otani +2 more
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Analysis of the structure of the C78 fullerene: A topological approach
Applied Physics A Solids and Surfaces, 1993We report a detailed topological analysis of the C78 fullerene. The study was carried out via a graph-theoretic approach which is capable of predicting the number of lines and their relative intensities in the 13C NMR spectrum of any given fullerene isomer.
O. Ori, M. D'Mello
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ChemInform Abstract: NMR Characterization of Isomers of C78, C82, and C84 Fullerenes.
ChemInform, 1993AbstractChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.
K. KIKUCHI +9 more
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