Solvatochromic and Computational Study of Three Benzo-[f]-Quinolinium Methylids with Photoinduced Charge Transfer
Mihaela Iuliana Avadanei, Ovidiu Gabriel Avadanei, Dana Ortansa Dorohoi
TL;DR
This study explores how three benzo-[f]-quinolinium methylids change their optical properties in different solvents, which could be useful for sensors and optical devices.
Contribution
The study identifies key structural and solvent factors that modulate charge transfer in benzo-[f]-quinolinium methylids.
Findings
Isomerism around the polar bond and solvent properties strongly influence charge transfer.
BfQs show high sensitivity as potential chromophores for sensors and optical switches.
Quantum calculations reveal structure-absorption property relationships in the ground state.
Abstract
The solvatochromic properties of 48 solvents of three benzo-[f]-quinolinium methylids (BfQs) were analyzed within the theories of the variational model and Abe’s model of the liquid. The electro-optical properties of BfQs in the first excited state were determined based on the charge transfer process that occurs from the ylid carbon to the nitrogen atom. The dipole moments and the polarizabilities in the first excited state were calculated according to the two models. The quantum chemical calculations helped in understanding the relationship between the molecular structure and absorption properties of the ground state. It is concluded that several key parameters modulate the strength of the charge transfer and they work in synergy, and the most important are as follows: (i) isomerism around the single polar bond, and (ii) the properties of the solvent. The link between geometrical…
Genes, proteins, chemicals, diseases, species, mutations and cell lines named across the full text — each resolved to its canonical identifier and authoritative record.
Click any figure to enlarge with its caption.
Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
Figure 7
Figure 8
Figure 9
Figure 10
Figure 11
Figure 12
Figure 13
Figure 14
Figure 15
Figure 16
Figure 17
Figure 18
Figure 19
Figure 20
Figure 21
Figure 22
Figure 23
Figure 24
Figure 25
Figure 26
Figure 27
Figure 28
Figure 29
Figure 30
Figure 31
Figure 32
Figure 33
Figure 34
Figure 35
Figure 36
Figure 37
Figure 38Peer Reviews
No public reviews on file for this paper yet. If you reviewed it on a platform where reviews are public (OpenReview, ICLR, NeurIPS, ICML), you can paste yours below so the community can read it here.
Videos
No videos yet. Explain this paper in a talk, walkthrough, or lecture? Add one.
Taxonomy
TopicsPhotochemistry and Electron Transfer Studies · Synthesis and Biological Evaluation · Molecular Junctions and Nanostructures