Premium
New applications of recurrent relations: precalculation of p K a values of substituted alkanecarboxylic acids
Author(s) -
Zenkevich Igor G.
Publication year - 2014
Publication title -
journal of chemometrics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.47
H-Index - 92
eISSN - 1099-128X
pISSN - 0886-9383
DOI - 10.1002/cem.2590
Subject(s) - chemistry , alkyl , stereochemistry , order (exchange) , medicinal chemistry , combinatorics , mathematics , organic chemistry , finance , economics
The series of substituted alkanecarboxylic acids including insertion homologues of ω‐substituted acids X(CH 2 ) n CO 2 H ( n ≥ 1) and isomers that differ in the position of substituents X in the alkyl fragments, k ‐X(C n H 2 n )CO 2 H ( n = const ≥ 1, 1 ≤ k ≤ n + 1) is the sub‐group most poorly characterized by their acidity constants, p K a , comparing with the acids of the other sub‐groups. When the experimental data for such compounds are unavailable, the precalculated estimates should be taken into consideration. The p K a values for such acids can be calculated using the single first‐order recurrent relation, p K a ( n + 1) = a p K a ( n ) + b , using p K a values of other (usually the simpler and, consequently, better characterized) homologues and/or isomers of the same series. This algorithm results from the unique mathematical properties of recurrent relations in chemistry. Copyright © 2014 John Wiley & Sons, Ltd.