Experimental and computational thermochemical study of 3-Hydroxypropanenitrile (cas 109-78-4)

Add time:08/19/2019    Source:sciencedirect.com

This paper reports the values of the standard (p∘ = 0.1 MPa) molar enthalpy of formation in the gas phase, at T = 298.15 K, for 3-hydroxypropanenitrile derived from the respective enthalpy of combustion in oxygen, measured by static bomb combustion calorimetry and the standard molar enthalpy of vaporization, at T = 298.15 K, determined using the transference (transpiration) method in a saturated N2 stream, the value of the gas-phase enthalpy of formation being ΔfHm∘(g)=-(91.2±1.4)kJ·mol-1.Furthermore, we have performed high-level ab initio molecular orbital calculations at the G3 level. Four different conformations corresponding to local minima of the potential energy surface have been found for 3-hydroxypropanenitrile. The optimised molecular and electronic structure of the most stable conformer of 3-hydroxypropanenitrile shows a gauche arrangement with a weak intramolecular hydrogen bond from OH hydrogen to the π-bond charge cloud of the nitrile group. The calculated values for the enthalpy of formation of the most stable conformer using atomization and isodesmic bond separation reactions, −94.7 and −95.0 kJ · mol−1, respectively, are in very good agreement with the experimental value.

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