Please use this identifier to cite or link to this item:
http://hdl.handle.net/1942/3787
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Slanina, Z. | - |
dc.contributor.author | FRANCOIS, Jean-Pierre | - |
dc.contributor.author | Bakowies, D. | - |
dc.contributor.author | Thielb, Walter | - |
dc.date.accessioned | 2007-11-29T13:36:44Z | - |
dc.date.available | 2007-11-29T13:36:44Z | - |
dc.date.issued | 1993 | - |
dc.identifier.citation | THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 98. p. 213-216 | - |
dc.identifier.issn | 0166-1280 | - |
dc.identifier.uri | http://hdl.handle.net/1942/3787 | - |
dc.description.abstract | C78 is treated as a system composed of five local minima (D3h(I), D3h(II), D3, C2v(I), and C2v(II)) whose energies, geometries and vibrational frequencies are obtained from MNDO calculations. The AMI and PM3 energy data are also considered. The predicted global minimum (C2v(II)) remains the most stable species of the equilibrium isomeric mixture even at high temperatures, and the D3h(I) structure is negligible throughout. The remaining three species exhibit comparable stabilities and make up nearly 50% of the high temperature mixture. The recently observed ratio of 1:5 of the D3 and C2v(I) structures is reached at temperatures of 1308 K, 734 K and 980 K for the MNDO, AMI and PM3 energetics respectively. | - |
dc.language.iso | en | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.rights | 1993 Published by Elsevier B.V. | - |
dc.title | FULLERENE C-78 ISOMERS - TEMPERATURE-DEPENDENCE OF THEIR CALCULATED RELATIVE STABILITIES | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 216 | - |
dc.identifier.spage | 213 | - |
dc.identifier.volume | 98 | - |
local.format.pages | 4 | - |
dc.description.notes | UNIV GH WUPPERTAL,W-5600 WUPPERTAL 1,GERMANY.SLANINA, Z, LIMBURGS UNIV CENTRUM,DEPT SBG,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM. | - |
local.type.refereed | Refereed | - |
local.type.specified | Article | - |
dc.bibliographicCitation.oldjcat | A1 | - |
dc.identifier.isi | A1993KR85900024 | - |
dc.identifier.url | https://doi.org/10.1016/0166-1280(93)90068-M | - |
item.fullcitation | Slanina, Z.; FRANCOIS, Jean-Pierre; Bakowies, D. & Thielb, Walter (1993) FULLERENE C-78 ISOMERS - TEMPERATURE-DEPENDENCE OF THEIR CALCULATED RELATIVE STABILITIES. In: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 98. p. 213-216. | - |
item.contributor | Slanina, Z. | - |
item.contributor | FRANCOIS, Jean-Pierre | - |
item.contributor | Bakowies, D. | - |
item.contributor | Thielb, Walter | - |
item.fulltext | No Fulltext | - |
item.accessRights | Closed Access | - |
Appears in Collections: | Research publications |
WEB OF SCIENCETM
Citations
28
checked on May 10, 2024
Page view(s)
48
checked on Oct 30, 2023
Google ScholarTM
Check
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.