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|Title: ||A nonplanar cyclic minimum-energy structure of singlet C9|
|Authors: ||SLANINA, Z|
|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.|
|ISI #: ||A1994NK82900017|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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