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Determination of species distribution and formation constants of complexes between ion Cu2+ and amino acids using multivariate regression analysis

In present work, the formation constants, logb110, logb120 and the concentration of [M] and [MLi ] in complex solutions of Cu2+ and the amino acids were determined by using the quantitative electron structure and properties relationships (QESPRs) and quantitative complex and complex relationships (QCCRs). The relative charge nets for complex structures were calculated by using molecular mechanics MM+ and semiempirical quantum chemistry calculations ZINDO/1. The QESPRs and QCCRs models were constructed by the atomic charge net on complex structures and the multivariate regression analysis. These were employed for approximate determination the formation constants logb110, logb120 and the distribution diagram of species [M], [MLi ] in various solutions. These results were compared with those from literature [[3]]. They were also validated by the statistical method ANOVA. The dissimilarities between these models and experimental data are insignificant. | Determination of species distribution and formation constants of complexes between ion Cu2+ and amino acids using multivariate regression analysis Tạp chí Đại học Thủ Dầu Một, số 1 - 2011 DETERMINATION OF SPECIES DISTRIBUTION AND FORMATION CONSTANTS OF COMPLEXES BETWEEN ION Cu2+ AND AMINO ACIDS USING MULTIVARIATE REGRESSION ANALYSIS Le Thi My Duyen(1) – Pham Van Tat (2) (1) University of Dalat – (2) University of Thu Dau Mot ABSTRACT In present work, the formation constants, logb110, logb120 and the concentration of [M] and [MLi] in complex solutions of Cu2+ and the amino acids were determined by using the quantitative electron structure and properties relationships (QESPRs) and quantitative complex and complex relationships (QCCRs). The relative charge nets for complex structures were calculated by using molecular mechanics MM+ and semiempirical quantum chemistry calculations ZINDO/1. The QESPRs and QCCRs models were constructed by the atomic charge net on complex structures and the multivariate regression analysis. These were employed for approximate determination the formation constants logb110, logb120 and the distribution diagram of species [M], [MLi] in various solutions. These results were compared with those from literature [[3]]. They were also validated by the statistical method ANOVA. The dissimilarities between these models and experimental data are insignificant. Keyworks: formation constants, semiempirical quantum chemistry calculations ZINDO/1, multivariate regression analysis, quantitative complex and complex relationships * 1. INTRODUCTION In recent years computer is becoming a helpful tool, an effective means of strong calculation in many different areas. It is used in the inorganic chemistry, analytical chemistry, organic chemistry, physical chemistry, material simulation and data mining [[1],[2]]. The multivariate analysis methods are becoming a convenient and an easy tool for building .