{"title":"Design of the novel calix[n]BODIPY molecules (n = 4–8): TDDFT and AIM study","authors":"Hamid Hadi, Hamid Reza Shamlouei","doi":"10.1007/s10847-022-01139-0","DOIUrl":null,"url":null,"abstract":"<div><p>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 E<sub>g</sub> 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 E<sub>g</sub> 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.</p></div>","PeriodicalId":638,"journal":{"name":"Journal of Inclusion Phenomena and Macrocyclic Chemistry","volume":"102 5-6","pages":"557 - 568"},"PeriodicalIF":2.3000,"publicationDate":"2022-04-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10847-022-01139-0.pdf","citationCount":"3","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Inclusion Phenomena and Macrocyclic Chemistry","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s10847-022-01139-0","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"Agricultural and Biological Sciences","Score":null,"Total":0}
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.
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.