Zobrazeno 1 - 10 of 143 pro vyhledávání: '"David L. Kepert"'
1
Isolation and Characterization of C60F38. Loss of Aromaticity on F2 Addition to C60F36
Autor: David L. Kepert, J. M. Street, Roger R. Taylor, Brian W. Clare
Publikováno v: The Journal of Physical Chemistry B. 108:19228-19232
From the product of fluorination of [60]fullerene with a mixture of MnF 3 and K 2 NiF 6 at 485 °C we have isolated two isomers of C 6 0 F 3 8 . Both elute more rapidly than the isomers of C 6 0 F 3 6 and are obtained in lower yields. The amount of t
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::33faa7a7cdf4f7ce38fdfa4250258f0a
https://doi.org/10.1021/jp0404504
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3
Early stages in the addition to C60 to form C60Xn, X=H, F, Cl, Br, CH3, C4H9
Autor: Brian W. Clare, David L. Kepert
Publikováno v: Journal of Molecular Structure: THEOCHEM. 621:211-231
The study of the early stages of addition to C60 forming C60Xn has been extended to X=H, F, Cl, Br, CH3, C4H9, using the AM1 Hamiltonian with the program mopac 6.0 and the density functional technique B3LYP/6-31G* with gaussian 98. For X=H, F, the de
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d98965c2aace771cc422caa6c7055c2c
https://doi.org/10.1016/s0166-1280(02)00551-1
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4
Opening of carbon nanotubes by addition of oxygen
Autor: Brian W. Clare, David L. Kepert
Publikováno v: Inorganica Chimica Acta. 343:1-17
The opening of carbon nanotubes by the addition of oxygen to form C n O 6 has been modelled using the AM1 Hamiltonian and the program mopac 6.0. Three series of nanotubes based on C 60 were considered. The first series was based on pulling two hemisp
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9e9d2c8c648fd1786c12276f5e57719a
https://doi.org/10.1016/s0020-1693(02)01265-3
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5
Structures of C60Hn and C60Fn, n=36–60
Autor: David L. Kepert, Brian W. Clare
Publikováno v: Journal of Molecular Structure: THEOCHEM. :209-227
The structures and stabilities of those isomers of C 60 H n and C 60 F n which contain a three-fold axis have been calculated as n increases from 36 to 60. Calculations were carried out using the AM1 Hamiltonian and the program mopac 6.0, and by the
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::4b36451cdb01a9a36235aa0f8e7280ac
https://doi.org/10.1016/s0166-1280(02)00265-8
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6
Structures, stabilities and isomerism in C60H36 and C60F36. A comparison of the AM1 Hamiltonian and density functional techniques
Autor: Brian W. Clare, David L. Kepert
Publikováno v: Journal of Molecular Structure: THEOCHEM. :195-207
The study of the structures and stabilities of the more stable isomers of C60H36 and C60F36, previously found in broad surveys using the AM1 Hamiltonian and the program mopac 6.0, has been extended with the density functional technique B3LYP/6-31G∗
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::f0567280224cb3ff03577610dcc6d193
https://doi.org/10.1016/s0166-1280(02)00259-2
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7
Structures of C 70 X 42 and C 70 X 44 , X=H, F
Autor: Brian W. Clare, David L. Kepert
Publikováno v: Journal of Molecular Structure: THEOCHEM. 584:189-200
The structures and stabilities of C 70 X 42 and C 70 X 44 where X is H or F, have been investigated using the AM1 Hamiltonian and the program mopac 6.0. As in C 70 X 36 , C 70 X 38 and C 70 X 40 , structures are based on an equatorial plane of ten ba
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::20a3ce178bb33d970f6e38a50f97a5ef
https://doi.org/10.1016/s0166-1280(02)00005-2
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8
Structures of C70X38 and C70X40, X=H,F
Autor: Brian W. Clare, David L. Kepert
Publikováno v: Journal of Molecular Structure: THEOCHEM. 583:19-30
The structures and stabilities of C 70 X 38 and C 70 X 40 have been investigated using the AM1 Hamiltonian and the program MOPAC 6.0. Very similar results are obtained for X=H and F. As in C 70 F 36 , structures are based on an equatorial plane of 10
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::54c78c75409a0a9985bbdb672bb788b3
https://doi.org/10.1016/s0166-1280(01)00752-7
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9
Hatch opening and closing on oxygenation and deoxygenation of C60 bathysphere
Autor: David L. Kepert, Brian W. Clare
Publikováno v: Inorganica Chimica Acta. 327:41-53
The structures and stabilities of C 60 O n , where n =1–6, 9, have been calculated using the AM1 Hamiltonian and the program mopac 6.0, and by the density functional technique B3LYP/6-31G* at the AM1 geometry using Gaussian 98. Modes of oxygen addi
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::220d52aef29888cec0f1cc10c9151b4d
https://doi.org/10.1016/s0020-1693(01)00691-0
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10
Stereochemical patterns in [76] fullerenes, C76H30 to C76H44
Autor: David L. Kepert, Brian W. Clare
Publikováno v: Journal of Molecular Structure: THEOCHEM. 574:93-107
The structures and stabilities of C76 and various isomers of C76Hn as n increases from 2 to 28 have been calculated using the AM1 Hamiltonian and the program mopac 6.0. C76 forms an elongated structure with relatively flat areas in which some carbon
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::cde305c487107430677befa6056d0a60
https://doi.org/10.1016/s0166-1280(01)00651-0
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