TDDFT and AIM evaluation of the effect of H and F abstraction from the calix[8]BODIPY molecule

• Published in: Computational and theoretical chemistry Vol. 1206; p. 113494
• Main Authors: Hadi, Hamid, Shamlouei, Hamid Reza
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.12.2021
• Subjects: CalixBODIPY; Novel Molecules; Optically active oligomers; TDDFT; Optically active oligomers; Novel Molecules; CalixBODIPY; TDDFT
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2021.113494

[Display omitted] •The feasibility of formation of the calix[8]BODIPYand similar structures was confirmed.•Significant electrical and optical properties for the designed structures were obtained.•The separation of the H or F atoms from the calix[8]BODIPY molecule enhance the absorption of light.•Red-shifting in their absorption wavelength and improvement of absorption intensity was observed in presence of water as solvent.•Strong hydrogen bonding in lower part of the calix like molecules was confirmed by AIM calculations. Exploring the structures, electronic and optical properties of the calix[8]BODIPY and other similar structures is subject of this research. As the result no imaginary frequency and high cohesive energies per atoms was found for these designed structures. As the result of -H or -F abstraction from the upper part of calix[8]BODIPY, narrowing of the Eg was observed. Significant enhancements of the intensity of absorption (epsilon) in visible region was seen as the result of individual H or F atoms separation or both of them from the calix[8]BODIPY molecule. Improvement of absorption intensity and the red-shifting in their absorption wavelength was seen in presence of water as solvent. Finally the strong hydrogen bonding in lower part of the calix like molecules was confirmed by AIM calculations.