Application of Quantitative Structure-Retention Relationships (Qsrr) to a Set of Organic Bromo and Nitrile Derivatives
Science Direct Working Paper No S1574-0331(04)70395-1
13 Pages Posted: 31 May 2017 Last revised: 16 Dec 2017
Date Written: November 2000
The retention times are studied for two sets of 1-Bromo-2-aryiloxyetanes and 3-aryloxypropiononitriles derivatives by means of Quantitative Structure-Retention Relationships (). Five quantum mechanical molecular descriptors are used to calculate the regression equations. The fitting polynomials are computed in several variables at first, second, and third order equations. Results are only significative when resorting to several variables formulae which seems to point out the rather complex physical chemistry nature of the property under study.
Keywords: Physical Chemistry > Computational Chemistry, physchem/0011009
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