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Latin American applied research

On-line version ISSN 1851-8796

Abstract

BI, H.-M. et al. Study on structure-activity relationship of 2E-3-phenyl propenyl acyloxy alkyl phosphonate molecular derivatives. Lat. Am. appl. res. [online]. 2014, vol.44, n.2, pp. 137-140. ISSN 1851-8796.

The quantum chemistry calculation of 2E-3-phenyl propenyl acyloxy alkyl phosphonate derivates was carried out to investigate the relationship between the structure and plant regulator activity of these compounds. All the compounds were studied by HF method with 6-31G* basis set using the PCM model within the self-consistent reaction field method to assess solvent effects, and then we established mathematical correlation between the properties and bioactivity of these compounds. The result showed that the bioactivity of these compounds has a linear relationship with the frontier orbital energy and other properties. At the same time, the active sites of these molecules were predicted. These compounds are electron acceptors.

Keywords : Phosphonate Derivatives; Quantum Chemistry; Quantitative Structure-activity Relationships; Solvent Effects.

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