【摘 要】
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Molecular property parameters of 16 2-formamido-phenylacrylates were calculated with Hartree-Fock and DFT methods at six different levels. Using the molecular p
【机 构】
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School of Biological and Chemical Engineering
论文部分内容阅读
Molecular property parameters of 16 2-formamido-phenylacrylates were calculated with Hartree-Fock and DFT methods at six different levels. Using the molecular property para- meters and dissolvability as theoretical descriptors, two quantitative correlation equations that could be used to predict lgKow were developed based on experimental lgKow data of 11 2-formami- do-phenylacrylates. A three-parameter correlation equation posing the ability of predicting -lgSw value was computed at B3LYP/6-311G** level. The -lgSw values of five compounds that we have pre-designed were anticipated with the above equation, upon which lgKow were further calculated. The relativity (r2≥0.94, q2(0.91, SD≤0.083) and prediction ability of obtained correlation equa- tions in this work are more advantageous than those based on solvatochromism parameters.
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