[Untitled]

Authors :: M.V. Popik
L. V. Khristenko
E. G. Atavin
Lev V. Vilkov
A. V. Golubinskii
Yu. A. Ustynyuk
A. A. Salgalov
Igor P. Gloriozov
Source :: Russian Chemical Bulletin. 52:1106-1110
Publication Year :: 2003
Publisher :: Springer Science and Business Media LLC, 2003.
Abstract: The molecular structure of 6-(N,N-dimethylamino)fulvene was studied by gas-phase electron diffraction and quantum-chemical methods (HF/6-31G(d), MP2/3Z, MP2/4Z, density functional theory with the B3LYP/6-31G(d) and PBE/3Z functionals). Pronounced flattening of the nitrogen atom and equalization of the intracyclic C—C bonds were found to be a consequence of the electron delocalization in the molecule.