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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3616

Title: A nonplanar cyclic minimum-energy structure of singlet C9
Authors: SLANINA, Z
LEE, SL
FRANCOIS, Jean-Pierre
KURTZ, J
Adamowicz, L.
SMIGEL, M
Issue Date: 1994
Publisher: TAYLOR & FRANCIS LTD
Citation: MOLECULAR PHYSICS, 81(6). p. 1489-1496
Abstract: The second order Moller-Plesset (MP2) perturbation treatment with the 6-31 G* basis set was applied to cyclic singlet structures of C-9. It has been found that the minimum is a C(s) nonplanar structure located only about 26 kJ mol-1 above the related linear structure. The finding was further confirmed at the MP2/DZP and MP2/6-311G* levels (although with the MP2 frozen-core option only). Two other low-energy saddle points of C2v symmetry are reported and some results for the regular ring. The C(s) minimum should easily undergo an inversion. The analytically computed MP2/6-31G* frequencies of the C(s) structure are probably influenced by an artefact of the method. Relation to the available observed data is discussed.
Notes: LIMBURGS UNIV CENTRUM,DEPT SBG,B-3590 DIEPENBEEK,BELGIUM. UNIV ARIZONA,DEPT CHEM,TUCSON,AZ 85721. CONVEX COMP CORP,RICHARDSON,TX 75083.SLANINA, Z, NATL CHUNG CHENG UNIV,DEPT CHEM,CHIAYI 621,TAIWAN.
URI: http://hdl.handle.net/1942/3616
DOI: 10.1080/00268979400101021
ISI #: A1994NK82900017
ISSN: 0026-8976
Type: Journal Contribution
Appears in Collections: Research publications

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