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Theoretical Investigation of the E/Z Photoisomerization Pathway in 1-(2-Pyrrolyl)-2-(2-thienyl)ethylene
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2023-07-03 , DOI: 10.1021/acs.jpca.3c02184
Ibanrishisha Mawa 1 , Aditya N Panda 1
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2023-07-03 , DOI: 10.1021/acs.jpca.3c02184
Ibanrishisha Mawa 1 , Aditya N Panda 1
Affiliation
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Molecular-level understanding of photochemistry in simple vinylene-linked systems such as ethylene and stilbene has been a major area of research. However, the effect of replacing the two benzene rings by five-membered heterocyclic rings, thiophene and pyrrole, is yet to be reported. In the present theoretical study, our aim is to illustrate photoinduced processes in a vinylene-linked thiophene–pyrrole system. Computational studies are carried out at the RI-MP2/RI-ADC(2)/cc-pVTZ level to explore different isomerization pathways. Minimum-energy conical intersection (MECI) structures are categorized into two types: closed-ring and twisted-pyramidalized structures. Relaxation through the former MECIs is accessible only from the cis isomers. However, the latter MECIs are inaccessible due to high energy barriers along the linear interpolation in internal coordinate paths.
中文翻译:
1-(2-吡咯基)-2-(2-噻吩基)乙烯E/Z光异构化途径的理论研究
对乙烯和二苯乙烯等简单亚乙烯基连接系统中光化学的分子水平理解一直是一个主要研究领域。然而,用五元杂环噻吩和吡咯取代两个苯环的效果尚未见报道。在目前的理论研究中,我们的目的是阐明亚乙烯基连接的噻吩-吡咯系统中的光诱导过程。在 RI-MP2/RI-ADC(2)/cc-pVTZ 水平上进行计算研究,以探索不同的异构化途径。最小能量圆锥相交(MECI)结构分为两种类型:闭环结构和扭曲金字塔结构。通过前 MECI 的放松只能从cis获得异构体。然而,由于内部坐标路径中线性插值沿线的高能垒,后者的 MECI 是不可访问的。
更新日期:2023-07-03
中文翻译:
![](https://scdn.x-mol.com/jcss/images/paperTranslation.png)
1-(2-吡咯基)-2-(2-噻吩基)乙烯E/Z光异构化途径的理论研究
对乙烯和二苯乙烯等简单亚乙烯基连接系统中光化学的分子水平理解一直是一个主要研究领域。然而,用五元杂环噻吩和吡咯取代两个苯环的效果尚未见报道。在目前的理论研究中,我们的目的是阐明亚乙烯基连接的噻吩-吡咯系统中的光诱导过程。在 RI-MP2/RI-ADC(2)/cc-pVTZ 水平上进行计算研究,以探索不同的异构化途径。最小能量圆锥相交(MECI)结构分为两种类型:闭环结构和扭曲金字塔结构。通过前 MECI 的放松只能从cis获得异构体。然而,由于内部坐标路径中线性插值沿线的高能垒,后者的 MECI 是不可访问的。