Conformational stability from variable temperature FT-IR spectra of xenon solutions and ab initio calculations of trans 3-PENTENENITRILE (cas 16529-66-1) and 3-methyl-3-butene nitrile
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Add time:08/10/2019 Source:sciencedirect.com
The infrared (3500–40 cm−1) spectra of gaseous, liquid and solid 3-methyl-3-butene nitrile, CH2C(CH3)CH2CN, and trans 3-PENTENENITRILE (cas 16529-66-1), CH3CHCHCH2CN, have been recorded. Both the cis and gauche conformers have been identified for both conformers in the fluid phases but only the cis form remains in the solid. Variable temperature (−55 to −100°C) studies of the infrared spectra of the samples dissolved in liquid xenon have been carried out. From these data, the enthalpy difference has been determined to be 174±20cm−1 (2.08±0.24kJ/mol) for 3-methyl-3-butene nitrile with the cis conformer the more stable rotamer and 187±20cm−1 (2.23±0.24kJ/mol) for trans 3-pentenenitrile, again with the cis rotamer the more stable form. Complete equilibrium geometries have been obtained for both rotamers for both molecules by ab initio calculations employing the 6-31G(d), 6-311G(d,p), 6-311+G(d,p) and 6-311+G(2d,2p) basis sets at the levels of restricted Hartree–Fock and/or Moller–Plesset to second order. Only the MP2/6-311+G(2d,2p) calculation gives the correct conformer stability for 3-methyl-3-butene nitrile.
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