Conformational Studies on Aryl-cyclopentadienylidenes: Electronic Effects of Aryl Groups
E. VESSALLY
Islamic Azad University, Miyaneh Branch, Miyaneh, Iran E-mail: e_vesali@yahoo.com
Abstract

The total energy, ET; zero-point energy, thermal energies (E), enthalpies (H) and Gibbs free energies (G) were calculated for aryl substituted divalent five membered cyclic compounds Ar-C4H3G (G = –NH2, –OH, –CH3, –F, –Cl, –Br, –H, –CF3 and –NO2) at B3LYP/6–31+G* and B3LYP/6– 311++G** levels of theory. It could be concluded that an allenic character was constructed instead of carbenic character for both singlet and triplet states of Ar-C4H3G.

Keywords

Carbene, Cyclopentadienylidenes, Singlet-triplet gap, Electronic effects.
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  • Asian J. Chem. /
  •  2010 /
  •  22(2) /
  •  pp 888-892