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首页> 外文期刊>Química Nova >Estudo semi-empírico de ácidos hidroxamicos: ácido formoidroxamico e derivados do aleloquímico dimboa
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Estudo semi-empírico de ácidos hidroxamicos: ácido formoidroxamico e derivados do aleloquímico dimboa

机译：异羟肟酸的半实证研究：异羟肟酸和己糖等位基因的等位基因

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Open chain hydroxamic acid (Hx) can exist as Z and E diastereomers of two tautomers, hydroxamic acid and hydroximic acid. The conformational stability of the formohydroxamic acid isomers evaluated by PM3 compared better to ab initio results from the literature than AM1 results. Structural data of the cyclic Hx 2,4-dihydroxy-7-metoxy-2H-1,4-benzoxazin-3(4 H)-one (DIMBOA) obtained by both semiempirical methods compared well to ab initio results. pKa data from the literature for derivatives of the aldolic isomer of DIMBOA were compared to the stability of the anions resulting from the loss of protons of their phenol and hydroxamic acid groups, determined as the difference in heat of formation between anionic and neutral forms, calculated by AM1 and PM3 methods. Good correlations between theoretical and experimental data were obtained for both semiempirical methods.
机译：开链异羟肟酸（Hx）可以作为两个互变异构体（异羟肟酸和异羟肟酸）的Z和E非对映异构体存在。由PM3评估的甲酸异羟肟酸异构体的构象稳定性比文献中从头算的结果好于AM1的结果。通过两种半经验方法获得的环状Hx 2,4-二羟基-7-甲氧基-2H-1,4-苯并恶嗪-3（4 H）-one（DIMBOA）的结构数据与从头算的结果进行了比较。将DIMBOA的醛基异构体衍生物的文献中的pKa数据与由其酚和异羟肟酸基的质子损失导致的阴离子的稳定性进行比较，确定为阴离子和中性形式之间的形成热差，通过AM1和PM3方法。两种半经验方法都获得了理论和实验数据之间的良好相关性。

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    《Química Nova》 |2001年第5期|共5页
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  • 中图分类 生物物理学;
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