A Quantum Chemical Study of Racemization Pathways in Substituted Chrysene Derivatives

Carsten Kind; Andreas W. Gotz; Bernd A. Hess

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A Quantum Chemical Study of Racemization Pathways in Substituted Chrysene Derivatives

机译：取代的丙烯衍生物外消旋途径的量子化学研究

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The potential-energy surfaces of 5,11-disubstituted 6,12-dimethoxychrysene and chrysene-6,12-dione derivatives were investigated by means of density functional calculations. We report relative energies of all conformers and an identification of the racemisation pathways of the chiral equilibrium structures. By analysis of homodesmotic reactions we were able to obtain an estimate for the strain energy of the substituted compounds. This strain energy can be used as a means of measuring the steric effects exerted by the substituents.

机译：通过密度泛函计算研究了5,11-二取代的6,12-二甲氧基和5-6,12-二酮衍生物的势能表面。我们报告了所有构象异构体的相对能量，并确定了手性平衡结构的消旋途径。通过同态反应的分析，我们能够估算出取代化合物的应变能。该应变能可用作测量由取代基施加的空间效应的手段。

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《Chemistry: A European journal》 |2003年第7期|共10页
作者
Carsten Kind; Andreas W. Gotz; Bernd A. Hess;
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原文格式 PDF
正文语种 eng
中图分类化学;应用化学;
关键词
chirality; chrysene; density functional calculation; racemization; transition states;

机译：手性丙烯密度泛函计算外消旋过渡态;

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机译：取代的丙烯衍生物外消旋途径的量子化学研究
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A Quantum Chemical Study of Racemization Pathways in Substituted Chrysene Derivatives

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