Gustavo P. ROMANELLI, Juan Carlos AUTINO, Eduardo A. CASTRO

6183

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

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.

Anahtar Kelimeler:

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

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

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,

Turkish Journal of Chemistry-Cover

ISSN: 1300-0527
Yayın Aralığı: 6
Yayıncı: TÜBİTAK

Arşiv

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