Influence of Solvent Environment on Photophysical Properties of 3-(Piperidin-1-yl)-4H-benzo[de]anthracen-7(11bH)-one

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• 作者：Shivraj ; Anup Thomas ; E. M. Kirilova ; Irena Nikolajeva…
• 关键词：Solvatochromic ; Benzanthrone ; Solvation ; B3LYP ; Hydrogen bonding ; Dipole moments
• 刊名：Journal of Solution Chemistry
• 出版年：2016
• 出版时间：October 2016
• 年：2016
• 卷：45
• 期：10
• 页码：1391-1413
• 全文大小：885 KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Physical Chemistry
  Industrial Chemistry and Chemical Engineering
  Geochemistry
  Oceanography
  Inorganic Chemistry
  Condensed Matter
  
• 出版者：Springer Netherlands
• ISSN：1572-8927
• 卷排序：45

文摘

The absorption and emission spectra of the benzanthrone derivative 3-(piperidin-1-yl)-4H-benzo[de]anthracen-7(11bH)-one [3-P4H-BDA] have been investigated in different solvents of varying polarities. The quantum yield (Φ_f) and lifetime (τ) values of this molecule were measured in various solvents. The radiative rate constant (K_r) and non-radiative rate constants (K_nr) were also calculated. The nature of solute–solvent interactions was studied using Lippert plots and the Kamlet–Abboud–Taft polarity scale. Further, preferential solvation studies were carried out for the 3-P4H-BDA molecule in ethanol–DMSO and benzene–DMSO binary solvent mixtures. Ground state and excited state dipole moments of the 3-P4H-BDA molecule were calculated from the experimental results using the solvatochromic method and theoretically using the B3LYP/6-311 + G(d,p) method. Experimental values are in good agreement with the theoretical results. The HOMO–LUMO energy gap (eV), absorption and emission maxima in nm were calculated for the 3-P4H-BDA molecule using the B3LYP/6-311 + G(d,p) method. Also, ionization potential (I), electron affinity (A), electronegativity (χ), hardness (η) and softness (σ), global electrophilicity (ω) and chemical potential were calculated.