NDLI: Constructing Homodesmic Reactions for Calculating the Enthalpies of Formation of Organic Compounds

Content Provider	Springer Nature Link
Author	Khursan, S. L. Ismagilova, A. S. Akhmerov, A. A. Spivak, S. I.
Copyright Year	2016
Abstract	The mathematics and software of the homodesmic approach to calculating enthalpies of formation Δ$_{f}$ H° of organic compounds are described. The program generates a set of independent homodesmic reactions for a studied compound, increasing the reliability of theoretical determinations of the standard enthalpy of formation. The basic steps of program construction, using the algorithm to determine the basis of homodesmic reactions for organic compounds, and calculations for the enthalpies of formation for a random test set comprising 53 CHNO-containing organic compounds of different classes are described. It is shown that the homodesmic approach provides highly reliable theoretical values of Δ$_{f}$ H° virtually regardless of the quantumchemical approach that is used. The average absolute error of MAD calculations for Δ$_{f}$ H° of a test set is 2.2 kJ/mol for the simple B3LYP/6-31G(d) approach and 2.1 kJ/mol for the moderately complicated M06-2X/cc-pVTZ approach, while using the complicated method of G3 calculations reduces the MAD value to 1.7 kJ/mol.
Starting Page	796
Ending Page	802
Page Count	7
File Format	PDF
ISSN	00360244
Journal	Russian Journal of Physical Chemistry
Volume Number	90
Issue Number	4
e-ISSN	1531863X
Language	English
Publisher	Pleiades Publishing
Publisher Date	2016-04-08
Publisher Place	Moscow
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	enthalpy of formation basis of homodesmic reactions Physical Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry

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