关于取代的区域规整性 HT 十一噻吩的带状、手性螺旋和弹簧构象的变化
On the variation of the belt and chiral screw and spring conformations of substituted regioregular HT undecathiophenes.
作者信息
Dobrowolski Jan Cz, Jamróz Małgorzata E
机构信息
Institute of Chemistry and Nuclear Technology 16 Dorodna Street 03-195 Warsaw Poland
出版信息
RSC Adv. 2018 Jan 9;8(4):2116-2122. doi: 10.1039/c7ra12777d. eCollection 2018 Jan 5.
Abstract
The stability of a belt- and two chiral screw- and spring-conformers of HT regioregular substituted undecathiophenes was calculated. For many substituents these conformers can possibly coexist. The averaged SCCS torsion angle and HOMA index characterized well the geometry and π-electron delocalization. The substituent volume appeared to shape the conformer form and stability.
摘要
计算了HT区域规则取代的十一噻吩的一种带状和两种手性螺旋及弹簧构象异构体的稳定性。对于许多取代基而言，这些构象异构体可能共存。平均SCCS扭转角和HOMA指数很好地表征了几何结构和π电子离域。取代基体积似乎决定了构象异构体的形式和稳定性。
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