Thermochemistry of oxabicyclo-heptanes, oxabicyclo-heptene: Enthalpy of formation, entropy, heat capacity, and group additivity

Document Type

Article

Publication Date

1-1-2007

Abstract

Thermochemical properties, Δf H°(298), S°(298) and [Cp° (T)] (10 K≤T≤5000) of the seven target bicyclic epoxides are calculated using the density functional methods. Molecular structures and vibration frequencies for 6-oxabicyclo[3.1.0]hexane, 7-oxabicyclo[4.1.0]heptane, 8-oxabicyclo[5.1.0]octane, 7-oxabicyclo[2.2.1]heptane, endo-2-methyl-7- oxabicyclo[2.2.1]heptane, exo-2-methyl-7-oxabicyclo[2.2.1]heptane and 7-oxabicyclo[4.1.0]hept-2,4-ene are calculated at the B3LYP6-31G(d,p) level of theory. Enthalpies of formation are determined at B3LYP6-31G(d,p) calculation level using isodesmic and homodesmic working reactions with the Δrxn H° and known enthalpies of reference species in each of three different work reactions. Entropy (298) and heat capacity [Cp° (T)] values along with Benson Group additivity parameters are reported for each ring system. Data previously reported on oxybicyclo-epoxides are summarized. © 2007 American Institute of Physics.

Identifier

34249719538 (Scopus)

Publication Title

Journal of Physical and Chemical Reference Data

External Full Text Location

https://doi.org/10.1063/1.2734558

ISSN

00472689

First Page

663

Last Page

681

Issue

2

Volume

36

Fund Ref

Army Research Office

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