End‐substituted thiahelicenes for electronic device applications,International Journal of Quantum Chemistry

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End‐substituted thiahelicenes for electronic device applications
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-09-07 , DOI: 10.1002/qua.26450
Rahul Kumar _{1,

2} , Dilip Kumar Maity _{1,

2}

Affiliation

Minimum energy structures of neutral and radical cations of end‐substituted thia[n]helicenes (n = 1‐10) in DCM solvent are reported. For both neutral and radical cations of these helicenes, calculated structures are nonplanar for n = 3 to 10. Helical structures are obtained for higher helicenes, and the thia[8]helicene system has a helical structure with one complete turn. Equilibrium structures are predicted by using B3LYP‐D/6‐311++G(d,p) method in conjunction with the solvation model based on solute density. Single‐point energy calculations are also performed at the MP2 level to improve certain energy parameters. Excited‐state calculations are performed using time‐dependent density functional theory formalism to predict UV‐Visible spectra of neutral and radical cations of thia[n]helicenes in DCM solvent. Thia[n]helicenes radical cation have strong absorption in the near‐infrared region. Calculations also suggest that dimerization is not a favorable process in the DCM solvent for the end‐substituted neutral and radical cation of thia[7]helicene. The present theoretical study examines the molecular and electronic properties of thia[n]helicenes in search of near‐infrared electronic devices.

中文翻译：

用于电子设备的末端取代的噻吩酮

报告了在DCM溶剂中末端取代的噻[n]螺旋烯（n = 1-10）的中性和自由基阳离子的最小能级结构。对于这些螺旋烯的中性和自由基阳离子而言，对于n = 3到10，计算的结构都是非平面的。对于较高的螺旋烯，可以获得螺旋结构，而thia [8] helene系统具有完整的螺旋结构。通过使用B3LYP‐D / 6‐311 ++ G（d，p）方法结合基于溶质密度的溶剂化模型来预测平衡结构。还可以在MP2级别上执行单点能量计算，以改善某些能量参数。激发态计算使用时变密度泛函理论形式主义进行，以预测DCM溶剂中噻吩[n]螺旋的中性和自由基阳离子的紫外可见光谱。噻吩[n] Helicenes自由基阳离子在近红外区域具有很强的吸收能力。计算还表明，对于噻吩[7]螺旋的末端取代的中性和自由基阳离子，在DCM溶剂中二聚化不是一个有利的过程。目前的理论研究检查了噻[n]螺旋的分子和电子性质，以寻找近红外电子设备。

更新日期：2020-09-07

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