Molecular structure of 6-(N,N-dimethylamino)fulvene from a joint gas-phase electron diffraction and quantum-chemical study |
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| Authors: | Atavin E G Golubinskii A V Popik M V Khristenko L V Gloriozov I P Salgalov A A Ustynyuk Yu A Vilkov L V |
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| Institution: | (1) Department of Chemistry, Omsk State University, 55A prosp. Mira, 644077 Omsk, Russian Federation;(2) Department of Chemistry, M. V. Lomonosov Moscow State University, Leninskie Gory, 119899 Moscow, Russian Federation;(3) A. V. Topchiev Institute of Petrochemical Synthesis, Russian Academy of Sciences, 29 Leninsky prosp., 119991 Moscow, Russian Federation |
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| 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. |
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| Keywords: | gas-phase electron diffraction ab initio quantum-chemical calculations quantum-chemical calculations density functional theory fulvenes 6-(N N-dimethylamino)fulvene molecular structure |
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