Design of the novel calix[n]BODIPY molecules (n = 4–8): TDDFT and AIM study

IF 2.3 4区 化学 Q2 Agricultural and Biological Sciences Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2022-04-04 DOI:10.1007/s10847-022-01139-0
Hamid Hadi, Hamid Reza Shamlouei
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引用次数: 3

Abstract

In this study, based on BODIPY molecule, new calix-like structures with significant electrical and optical properties were designed. These calix-like compounds containing BODIPY seems to be highly probable and appear to be thermodynamically stable. After structural optimization, absence of imaginary frequencies and the values of cohesive energies were studied which two important evidences about their stability were obtained. Decreasing the values of Eg and improvement of optical properties as the result of enlarging the oligomers size is considerable result. Between designed structures the calix[8]BODIPY is have smallest value of Eg and is more optically active molecule which has intense absorptions in visible region of light. Two separate computational methods were used to confirm the accuracy of the obtained data. Finally, it was shown that by increasing the number of BODIPY units in calix[n]BODIPY structure, the strength of hydrogen bond in the lower rims of it increase. Although the designed compounds have not yet been synthesized, they are highly probable due to the high stability of the compounds containing BODIPY and appear to be good synthetic chemical targets.

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新型杯[n]BODIPY分子(n = 4-8)的设计:TDDFT和AIM研究
本研究以BODIPY分子为基础,设计了具有显著电学和光学性能的新型杯状结构。这些含有BODIPY的杯状化合物似乎是极有可能的,并且似乎是热力学稳定的。结构优化后,研究了无虚频率和内聚能的取值,得到了其稳定性的两个重要证据。增大低聚物尺寸可以降低Eg值,改善光学性能。在所设计的结构中,杯[8]BODIPY具有最小的Eg值,是一种更具有光学活性的分子,在可见光区域具有强烈的吸收。使用两种不同的计算方法来确认所获得数据的准确性。最后,研究表明,增加杯[n]BODIPY结构中BODIPY单元的数目,可以增加杯[n]BODIPY结构下缘的氢键强度。虽然所设计的化合物尚未被合成,但由于含有BODIPY的化合物的高稳定性,它们很可能是很好的合成化学靶标。
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来源期刊
CiteScore
3.30
自引率
8.70%
发文量
0
审稿时长
3-8 weeks
期刊介绍: The Journal of Inclusion Phenomena and Macrocyclic Chemistry is the premier interdisciplinary publication reporting on original research into all aspects of host-guest systems. Examples of specific areas of interest are: the preparation and characterization of new hosts and new host-guest systems, especially those involving macrocyclic ligands; crystallographic, spectroscopic, thermodynamic and theoretical studies; applications in chromatography and inclusion polymerization; enzyme modelling; molecular recognition and catalysis by inclusion compounds; intercalates in biological and non-biological systems, cyclodextrin complexes and their applications in the agriculture, flavoring, food and pharmaceutical industries; synthesis, characterization and applications of zeolites. The journal publishes primarily reports of original research and preliminary communications, provided the latter represent a significant advance in the understanding of inclusion science. Critical reviews dealing with recent advances in the field are a periodic feature of the journal.
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