Molecular Structure of Diphenylamine by Gas-Phase Electron Diffraction and Quantum Chemistry |
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| Authors: | V A Naumov M A Tafipol'skii A V Naumov S Samdal |
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| Institution: | (1) Arbuzov Institute of Organic and Physical Chemistry, Kazan Research Center, Russian Academy of Sciences, Kazan, Tatarstan, Russia;(2) Institute of Inorganic Chemistry, Ruhr University, Bochum, Germany;(3) University of Oslo, Oslo, Norway |
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| Abstract: | Geometric parameters of the diphenylamine molecule were determined by gas-phase electron diffraction and quantum-chemical calculations. By gas-phase electron diffraction, the molecule has an asymmetric structure with torsion angles about N-C bonds of ?45.6(23)° and 173.4(46)°, which agrees with RHF/6-31G** calculations. Density functional theory (DFT) calculations at the B3LYP/6-31G** level of theory lead to a C 2 molecular conformation in the ground electronic state. The principal experimental geometric parameters are as follows: bond lengths: C-N 1.417(1), C-Cav 1.403(1) Å; and bond angles: CNC 123.9(5)°, and NCC 121.5° (assumed) and 116.4°. |
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