Influence of Solvent Polarity and Hydrogen Bonding on the EPR Parameters of a Nitroxide Spin Label Studied by 9-GHz and 95-GHz EPR Spectroscopy and DFT Calculations

2001 ◽  
Vol 105 (49) ◽  
pp. 10967-10977 ◽  
Author(s):  
Rikard Owenius ◽  
Maria Engström ◽  
Mikael Lindgren ◽  
Martina Huber
Keyword(s):  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Epr Spectroscopy ◽  
Spin Label ◽  
Solvent Polarity ◽  
Epr Parameters ◽  
Influence Of Solvent

Aggregation behavior of dihexadecylviologen bistriflimide ionic liquid crystal in different solvents: influence of polarity and concentration

2018 ◽  
Vol 20 (35) ◽  
pp. 22730-22738 ◽  
Author(s):  
Shen Li ◽  
Giacomo Saielli ◽  
Yanting Wang
Keyword(s):  
Ionic Liquid ◽  
Liquid Crystal ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Md Simulation ◽  
Solvent Polarity ◽  
Solute Concentration ◽  
Aggregation Behavior ◽  
Dosy Nmr ◽  
Influence Of Solvent

Solutions of dihexadecylviologen bistriflimide in deuterated ACN, DCM and CDCl3, respectively, were investigated by the combination of 1H and DOSY NMR spectroscopy, DFT calculations and MD simulation to understand the influence of solvent polarity and solute concentration (10−5–10−1 M) on its aggregation behavior.

Influence of Solvent Polarity and Hydrogen Bonding on the Electronic Transition of Coumarin 120: A TDDFT Study

ChemPhysChem ◽  
2008 ◽  
Vol 9 (11) ◽  
pp. 1593-1602 ◽  
Author(s):  
Wenwei Zhao ◽  
Lu Pan ◽  
Wensheng Bian ◽  
Jianping Wang
Keyword(s):  
Hydrogen Bonding ◽  
Electronic Transition ◽  
Solvent Polarity ◽  
Coumarin 120 ◽  
Influence Of Solvent

Influence of solvent polarity on the dual fluorescence of p-N,N-dimethylaminobenzonitrile: An AM1 theoretical study

1990 ◽  
Vol 55 (8) ◽  
pp. 1891-1895 ◽  
Author(s):  
Peter Ertl
Keyword(s):  
Excited State ◽  
Theoretical Study ◽  
Solvent Polarity ◽  
Semiempirical Method ◽  
Dual Fluorescence ◽  
Long Wavelength ◽  
Polar Media ◽  
Wavelength Emission ◽  
Ground State Geometry ◽  
Influence Of Solvent

Twisting of the NMe2 group in p-N,N-dimethylaminobenzonitrile (DMABN) was investigated using AM1 semiempirical method with configuration interaction. Effect of polar media was considered by placing + and - charge centers ("sparkles") at appropriate places opposite the molecule. Optimized ground state geometry of DMABN is slightly twisted with the lowest vertical excited state of 1B character. As the polarity of media increases and/or the - NMe2 group twists, the symmetric 1A excited state having considerable charge separation becomes energetically favorable. Anomalous long-wavelength emission of DMABN comes from this state.

scholarly journals Photophysical Properties of Protoporphyrin IX, Pyropheophorbide-a, and Photofrin® in Different Conditions

2021 ◽  
Vol 14 (2) ◽  
pp. 138
Author(s):  
Bauyrzhan Myrzakhmetov ◽  
Philippe Arnoux ◽  
Serge Mordon ◽  
Samir Acherar ◽  
Irina Tsoy ◽  
...  
Keyword(s):  
Singlet Oxygen ◽  
Photophysical Properties ◽  
Protoporphyrin Ix ◽  
Fluorescence Emission ◽  
Solvent Polarity ◽  
Visible Absorption ◽  
Light Dosimetry ◽  
Time Resolved ◽  
Pyropheophorbide A ◽  
Influence Of Solvent

Photodynamic therapy (PDT) is an innovative treatment of malignant or diseased tissues. The effectiveness of PDT depends on light dosimetry, oxygen availability, and properties of the photosensitizer (PS). Depending on the medium, photophysical properties of the PS can change leading to increase or decrease in fluorescence emission and formation of reactive oxygen species (ROS) especially singlet oxygen (1O2). In this study, the influence of solvent polarity, viscosity, concentration, temperature, and pH medium on the photophysical properties of protoporphyrin IX, pyropheophorbide-a, and Photofrin® were investigated by UV-visible absorption, fluorescence emission, singlet oxygen emission, and time-resolved fluorescence spectroscopies.

DFT Calculations of EPR Parameters in an Ionic Lattice of [M(CN)4]3-(M = Ni, Pd, Fe, Ru, Os) Complexes

2007 ◽  
Vol 111 (30) ◽  
pp. 7218-7222 ◽  
Author(s):  
Marcos C. Esteves ◽  
Ney V. Vugman ◽  
Alexandre A. Leitão ◽  
Carlos E. Bielschowsky
Keyword(s):  
Dft Calculations ◽  
Epr Parameters ◽  
Ionic Lattice
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