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|Title: ||Inversion of the C-8 nonplanar ring|
|Authors: ||SLANINA, Z|
|Issue Date: ||1994|
|Publisher: ||ELSEVIER SCIENCE BV|
|Citation: ||CHEMICAL PHYSICS LETTERS, 223(5-6). p. 397-401|
|Abstract: ||Inversion of the recently reported non-planar cyclic minimum-energy structure of C-8 (D2d symmetry) is studied by means of the second-order Moller-Plesset perturbation treatment with the 6-31G* basis set. Two new planar cyclic saddle points have been found, possessing D4h and C2h, symmetry and exhibiting two and one imaginary frequencies, respectively. The former and the latter saddle point am located 71 and 54 kJ/mol, respectively, above the D2d minumum. Calculated harmonic vibrational frequencies for the activated complex C2h are presented.|
|Notes: ||LIMBURGS UNIV CENTRUM,DEPT SBG,B-3590 DIEPENBEEK,BELGIUM. UNIV ARIZONA,DEPT CHEM,TUCSON,AZ 85721.SLANINA, Z, NATL CHUNG CHENG UNIV,DEPT CHEM,CHIAYI 621,TAIWAN.|
|ISI #: ||A1994NV63500001|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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