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Start Over Author "A. A. Salgalov" Publication Type Magazines
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1. Molecular structure of 6-(N,N-dimethylamino)fulvene from a joint gas-phase electron diffraction and quantum-chemical study

Author

Atavin, E., Golubinskii, A., Popik, M., Khristenko, L., Gloriozov, I., Salgalov, A., Ustynyuk, Yu., and Vilkov, L.

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 Cā€”C bonds were found to be a consequence of the electron delocalization in the molecule.

Published
2003
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