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

See all articles by Gustavo Romanelli

Gustavo Romanelli

Universidad Nacional de La Plata - Departamento de Quimica

Juan Autino

Universidad Nacional de La Plata - Departamento de Quimica

Eduardo Alberto Castro

Universidad Nacional de La Plata - Departamento de Quimica

Date Written: November 2000

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 (). 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

Suggested Citation

Romanelli, Gustavo and Autino, Juan and Castro, Eduardo Alberto, Application of Quantitative Structure-Retention Relationships (Qsrr) to a Set of Organic Bromo and Nitrile Derivatives (November 2000). Chemistry Preprint Archive Vol. 2000, Issue 11, pp 210-222. Available at SSRN: https://ssrn.com/abstract=2969438

Gustavo Romanelli

Universidad Nacional de La Plata - Departamento de Quimica

Calle 47 y 115
La Plata, 1900
Argentina

Juan Autino

Universidad Nacional de La Plata - Departamento de Quimica

Calle 47 y 115
La Plata, 1900
Argentina

Eduardo Alberto Castro (Contact Author)

Universidad Nacional de La Plata - Departamento de Quimica ( email )

Calle 47 y 115
La Plata, 1900
Argentina

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