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Publikováno v:
Scopus-Elsevier
Full geometry optimization has been performed within the semiempirical QCFF/PI model for the 1812 fullerene structural isomers of C{sub 60} formed by 12 pentagons and 20 hexagons. All are local minima on the potential energy hypersurface. Correlation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1c805135e31e19827f3edbd8c5aa5587
https://ora.ox.ac.uk/objects/uuid:b319ad0b-890b-4c5c-8fd1-79a360755d65
https://ora.ox.ac.uk/objects/uuid:b319ad0b-890b-4c5c-8fd1-79a360755d65
A count of Kekule structures for all 1812 distinct fullerene isomers of C60 shows that 20 isomers surpass the count of 12500 for icosahedral C60, and demonstrates the lack of correlation between molecular-orbital indices of stability and raw Kekule c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b24c79f4efb1012f50523c6a7f34e593
https://doi.org/10.1016/0009-2614(94)00965-1
https://doi.org/10.1016/0009-2614(94)00965-1
C 76 has 19151 possible fullerene structural isomers of which up to 55 are compatible with the experimental 19-line 13 C NMR spectrum, but only two have isolated pentagons. Calculations of the relative energies of all 55 candidates within the semi-em
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d3ef392efbda4c1afb0b0e7c400321b9
https://doi.org/10.1016/0009-2614(94)00702-0
https://doi.org/10.1016/0009-2614(94)00702-0
Publikováno v:
Physics and Chemistry of the Fullerenes ISBN: 9789401044264
Topological information carried by the adjacency matrix is sufficient to build up a systematic model of fullerene stability. Isomers can be enumerated using the ring-spiral algorithm; counting rules for closed electronic shells follow from simple Huc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::421360e07f1a5de1ada2eae4b4de6b6d
https://ora.ox.ac.uk/objects/uuid:8e7e31de-69fa-4042-af8a-b1c3e292dee9
https://ora.ox.ac.uk/objects/uuid:8e7e31de-69fa-4042-af8a-b1c3e292dee9
Publikováno v:
The Astronomical Journal. 133:1934-1946
The secondary photometric standard star number 79 for the FS Aur field (Henden & Honeycutt 1997), designated as [HH97] FS Aur-79 (GSC 1874-399), is a short-period (0.2508 days) eclipsing binary whose light curve is a combination of the β Lyr and BY
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3e00f61e2e1fbf318d399d5e914cd0a4
https://doi.org/10.1086/512614
https://doi.org/10.1086/512614
Publikováno v:
Chemical Physics Letters. 235:146-151
The possible Stone-Wales (pyracylene) rearrangements amongst C 60 fullerenes generate a graph in which buckminster-fullerene is linked to 1709 of the other 1811 fullerene isomers. Only one major bottleneck exists on this main map; all routes to icosa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::79b6de49df892847267389636c2820d6
https://doi.org/10.1016/0009-2614(95)00082-f
https://doi.org/10.1016/0009-2614(95)00082-f
Publikováno v:
Chemical Physics Letters. 224:123-130
Application of the leapfrog procedure of omnicapping and taking the dual (inner dual) to a fullerene (benzenoid hydrocarbon) yields a closed-shell fullerene (total resonant sextet benzenoid) with a π configuration that can be predicted from the symm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::514dd5a5d6eb6af8b51f107c073724d1
https://doi.org/10.1016/0009-2614(94)00525-7
https://doi.org/10.1016/0009-2614(94)00525-7
Autor:
S. J. Austin, Patrick W. Fowler
Publikováno v:
Journal of Chemical Information and Computer Sciences. 34:264-269
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7454237d7528a8b08833bf87315447e4
https://doi.org/10.1021/ci00018a006
https://doi.org/10.1021/ci00018a006
Publikováno v:
ChemInform. 24
Qualitative symmetry arguments, evidence from bondlengths and energies, and from the addition chemistry of C60 point to a localised description of the π system of this molecule. Regioselective saturation of six double bonds in C60 is predicted to le
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e40945bcee2d6dae1e2a32b9100b0f46
https://doi.org/10.1002/chin.199322067
https://doi.org/10.1002/chin.199322067