Density functional calculations of the physicochemical properties of formamidyl radicals |
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| Authors: | V V Turovtsev Yu D Orlov I A Petrov A N Kizin Yu A Lebedev |
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| Institution: | (1) Tver State Medical Academy, Tver, Russia;(2) Tver State University, Sadovyi per. 35, Tver, 170002, Russia;(3) Institute of the Solution Chemistry, Russian Academy of Sciences, Ivanovo, Russia |
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| Abstract: | The geometric, spectroscopic, and thermodynamic parameters of the HNC(O)H radical were studied by the DFT B3L YP/6-311++G(3df, 3pd) method. The structure of its conformers was established. Electron and spin density distributions were analyzed. The potential function of internal hindered rotation was calculated. The enthalpies of dissociation were determined for the O-H bond in HNC(OH)H and N-H bond in H2NC(O)H. |
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