Enthalpy of Formation Modeling Using Third Order Group Contribution Technics and Calculation by DFT Method.

Year 2020, Volume: 23 Issue: 1, 34 - 41, 29.02.2020

Argoub Kadda Benkouider Ali Mustapha Yahiaoui Ahmed Toubal Khaled Djebar Hadji

https://doi.org/10.5541/ijot.647800

Cited By: 6

Abstract

Recently,
with the development of calculators and numerical tools, quantum computations
to explore the electronic, structural and dynamic properties of matter without
resorting to experimental knowledge have seen increasing development. Thus, it
is possible to perform ab-initio calculations with increasing precision and for
increasingly larger systems. In the scientific literature, papers using
ab-initio quantum computation for the prediction of formation enthalpies is
more and more numerous. The aim of this paper is to develop a theoretical
method to calculate standard enthalpy of formation in gas stat for organic
compounds using group contribution technics (third-order group contribution
method). For the establishment of this method, 750 molecules are used. In
parallel with group contribution methods, this paper presents another approach
to calculate gas-state formation enthalpies based on DFT method. The
calculation involved 30 molecules with at least one ring from C3 to C13.
Finally, DFT and group contribution results are compared.

Keywords

Group contribution method; DFT; Organic compound; B3lyp

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