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首页> 外文期刊>Bioorganic and Medicinal Chemistry Letters >Correlations between the benzene character of acenes or helicenes and simple molecular descriptors.
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Correlations between the benzene character of acenes or helicenes and simple molecular descriptors.

机译:乙炔或螺旋烯的苯特性与简单分子描述符之间的关系。

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摘要

Aromatic stabilities of acenes and helicenes, which are responsible for their biological, environmental and cancerous behavior have been modeled using a newly introduced Sadhana (Sd) and A indices. The results are compared with those obtained from PI (Padmakar-Ivan) index. The regression analysis has shown that excellent results are obtained by considering acenes and helicenes as separate classes of isomeric benzenoid hydrocarbons and that A index is better index than both PI and Sd indices.
机译:使用新引入的Sadhana(Sd)和A指数模拟了造成其生物学,环境和癌症行为的乙炔和螺旋素的芳香稳定性。将结果与从PI(Padmakar-Ivan)指数获得的结果进行比较。回归分析表明,通过将乙炔和螺旋烯作为单独的异构苯类烃类,可以得到优异的结果,并且A指数优于PI和Sd指数。

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