화학공학소재연구정보센터
Chemical Physics Letters, Vol.359, No.1-2, 158-162, 2002
Planarization of 1,3,5,7-cyclooctatetraene as a result of a partial rehybridization at carbon atoms: an MP2/6-31G* and B3LYP/6-311G** study
Bending of the CCH bond angle maintaining D-2d symmetry for COT leads to a partial rehybridization at carbon atoms which in consequence causes a significant decrease of bond length alternation and increase of planarization of the molecule. Analysis of the changes in exaltation of the magnetic susceptibility and NICS shows that the changes in pi-electron structure are dramatic, much greater than that observed for a similar deformation of benzene. (C) 2002 Published by Elsevier Science B.V.