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| - Quantum Chemical Investigation of Structures, Rotational Barriers, and VibrationalSpectra of the Rotamers of Ethyl Nitrite (CH3CH2ONO)
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| - Ab initio and density functional (DFT) methods were usedto investigate the rotamers of ethyl nitrite. Thepotential energy surface for rotations around the C−O and the N−Obonds was calculated at different levelsof theory. From the four geometrically possible conformers, onlythree were found to be stable when correlationeffects are taken into account in the calculations. This result isconsistent with a microwave study of Turner(J. Chem. Soc., Faraday Trans. 21979,317.) as well as with the presented IR spectrum ofmatrix-isolatedethyl nitrite which clearly distinguishes three different NOstretching modes. A simulated IR spectrumgenerated from the results of the DFT calculations is in good agreementwith this matrix spectrum and allowsus to tentatively assign groups of frequencies.
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