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Heats of formation of multi-substituted positive ions of organic species

โœ Scribed by Yu-Ran Luo; Yan An; John L. Holmes

Publisher
John Wiley and Sons
Year
1994
Tongue
English
Weight
586 KB
Volume
29
Category
Article
ISSN
1076-5174

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โœฆ Synopsis

The difference (AAf W ) between heats of formation of many multi-substituted odd-and even-electron positive ions can be described by a linear equation: Ah, ff = A + Bm, where rn is the number of substituents or ligands, relative to the unsubstituted reference ion, and m = 1, 2 or 3; A and B are the intercept and slope, respectively. The correlation quality for 59 types of odd-and 26 types of even-electron ions, which involve C, Si, Sn, H, F, CI, Br, I, 0, S, N and P atoms, was analyzed. Unknown heats of formation of related ions and the proton aftinities of some organic molecules were predicted using the linear equation.

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โœ Norman L. Allinger; Linrong Yang; Ioan Motoc; Charles Bender; Jan K. Labanowski ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 330 KB ๐Ÿ‘ 1 views

The bond energy scheme for calculating heats of formation o f organic molecules from ab initio data (6-31G\*) has been extended to include 24 compounds containing sulfur in the sulfide oxidation state. The m s deviation from the experimental values for these compounds is 0.54 kcallmol, which is appr