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"Quantum Chemical Investigation of Structures, Rotational Barriers, and
Vibrational Spectra of the Rotamers of Ethyl Nitrite (CH3CH2ONO)" Suter, H.U. and Nonella, M.J. Phys. Chem. 101A, 1997, 5580-5586. Abstract: Ab initio and DFT methods were used to investigate the conformers of Ethylnitrite. The potential energy surface for rotations around the C-O and the O-N bonds was calculated. From the four geometrically possible conformers only three were found to be stable in the calculations using correlated methods. This is consistent with the microwave study Turner (J.Chem.Soc.Faraday Trans. 2, (1979), 317) and with a presented matrix IR spectrum which clearly shows three N=O stretching modes. A simulated ir spectra using the results of the DFT calculations was in good agreement with this matrix spectrum and allowed a tentative assignment of groups of frequencies. BMO authors (in alphabetic order): Marco Nonella |