화학공학소재연구정보센터
Journal of Chemical Thermodynamics, Vol.43, No.1, 9-16, 2011
Ab initio energetics of nonsubstituted monocyclic pyrones
The monocyclic nonsubstituted pyrones were studied computationally using state-of-the-art ab initio composite computational techniques Combination of the accurate energies so obtained with conveniently chosen isodesmic or homodesmotic chemical reactions lead to very confident predictions of their corresponding standard enthalpy of formation The internal consistency of the results obtained from a vast number of independent chemical schemes serves as a further support of the quality of our results which are thus proposed to establish the energetics of alpha-pyrone and gamma-pyrone (C) 2010 Elsevier Ltd All rights reserved