Application of Quantitative Structure-Retention Relationships (QSRR) to a Set of Organic Bromo and Nitrile Derivatives

Authors

GUSTAVO P. ROMANELLI
JUAN CARLOS AUTINO
EDUARDO A. CASTRO

DOI

-

Abstract

The retention times are studied for two sets of 1-bromo-2-aryiloxyetanes and 3- aryloxypropiononitriles derivatives by means of Quantitative Structure-Retention Relationships (QSRR}). Five quantum mechanical molecular descriptors are used to calculate the regression equations. The fitting polynomials are computed in several-variable at first, second, and third order equations. Results are only significant when resorting to several-variable formulae which seems to point out the rather complex physical chemistry nature of the property under study.

Keywords

QSRR - Quantum mechanical molecular descriptors - Retention Index - Bromo and Nitrile Derivatives

First Page

335

Last Page

344

Recommended Citation

ROMANELLI, GUSTAVO P.; AUTINO, JUAN CARLOS; and CASTRO, EDUARDO A. (2002) "Application of Quantitative Structure-Retention Relationships (QSRR) to a Set of Organic Bromo and Nitrile Derivatives," Turkish Journal of Chemistry: Vol. 26: No. 3, Article 5. Available at: https://journals.tubitak.gov.tr/chem/vol26/iss3/5