Solvatochromic and Computational Study of Some Cycloimmonium Ylids
This article contains a comparative spectral analysis corroborated with the quantum mechanical computations of four cycloimmonium ylids. The spectral shift of the visible electronic absorption band of the studied molecules in 20 solvents with different empirical parameters is expressed by linear mul...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2024-02-01
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| Series: | Liquids |
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| Online Access: | https://www.mdpi.com/2673-8015/4/1/9 |
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| author | Daniela Babusca Andrei Vleoanga Dana Ortansa Dorohoi |
| author_facet | Daniela Babusca Andrei Vleoanga Dana Ortansa Dorohoi |
| author_sort | Daniela Babusca |
| collection | DOAJ |
| description | This article contains a comparative spectral analysis corroborated with the quantum mechanical computations of four cycloimmonium ylids. The spectral shift of the visible electronic absorption band of the studied molecules in 20 solvents with different empirical parameters is expressed by linear multi-parametric dependences that emphasize the intramolecular charge transfer (ICT) process. The nature of molecular interactions and their contribution to the spectral shift of the visible ICT band of solutes are also established in this manuscript. The results of the statistical analysis are used to estimate the cycloimmonium ylids’ excited dipole moment by the variational method, using the hypothesis of McRae. The importance of the structure of both the heterocycle and carbanion substituents to the stability and reactivity of the studied cycloimmonium ylids is underlined by the quantum mechanical computations of the molecular descriptors. |
| first_indexed | 2024-04-24T18:05:11Z |
| format | Article |
| id | doaj.art-ba934f8c73204b35b02e3143c0cb83b6 |
| institution | Directory Open Access Journal |
| issn | 2673-8015 |
| language | English |
| last_indexed | 2024-04-24T18:05:11Z |
| publishDate | 2024-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Liquids |
| spelling | doaj.art-ba934f8c73204b35b02e3143c0cb83b62024-03-27T13:51:28ZengMDPI AGLiquids2673-80152024-02-014117119010.3390/liquids4010009Solvatochromic and Computational Study of Some Cycloimmonium YlidsDaniela Babusca0Andrei Vleoanga1Dana Ortansa Dorohoi2Faculty of Physics, Alexandru Ioan Cuza University, 11 Carol I Blvd., 700506 Iasi, RomaniaFaculty of General Medicine, Grigore T. Popa University of Medicine and Pharmacy, 16 Universității Street, 700115 Iasi, RomaniaFaculty of Physics, Alexandru Ioan Cuza University, 11 Carol I Blvd., 700506 Iasi, RomaniaThis article contains a comparative spectral analysis corroborated with the quantum mechanical computations of four cycloimmonium ylids. The spectral shift of the visible electronic absorption band of the studied molecules in 20 solvents with different empirical parameters is expressed by linear multi-parametric dependences that emphasize the intramolecular charge transfer (ICT) process. The nature of molecular interactions and their contribution to the spectral shift of the visible ICT band of solutes are also established in this manuscript. The results of the statistical analysis are used to estimate the cycloimmonium ylids’ excited dipole moment by the variational method, using the hypothesis of McRae. The importance of the structure of both the heterocycle and carbanion substituents to the stability and reactivity of the studied cycloimmonium ylids is underlined by the quantum mechanical computations of the molecular descriptors.https://www.mdpi.com/2673-8015/4/1/9cycloimmonium ylidssolvatochromic studynature and strength of molecular interactionsexcited-state dipole moment |
| spellingShingle | Daniela Babusca Andrei Vleoanga Dana Ortansa Dorohoi Solvatochromic and Computational Study of Some Cycloimmonium Ylids Liquids cycloimmonium ylids solvatochromic study nature and strength of molecular interactions excited-state dipole moment |
| title | Solvatochromic and Computational Study of Some Cycloimmonium Ylids |
| title_full | Solvatochromic and Computational Study of Some Cycloimmonium Ylids |
| title_fullStr | Solvatochromic and Computational Study of Some Cycloimmonium Ylids |
| title_full_unstemmed | Solvatochromic and Computational Study of Some Cycloimmonium Ylids |
| title_short | Solvatochromic and Computational Study of Some Cycloimmonium Ylids |
| title_sort | solvatochromic and computational study of some cycloimmonium ylids |
| topic | cycloimmonium ylids solvatochromic study nature and strength of molecular interactions excited-state dipole moment |
| url | https://www.mdpi.com/2673-8015/4/1/9 |
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