Relation between charge transfer and solvent polarity in fullerene derivatives: NMR studiesElectronic supplementary information (ESI) available: Table S1: chemical shifts (ppm) in C6D6 (ETN = 0.111), CDCl3 (ETN = 0.259), and CD2Cl2 (ETN = 0.309). See http://www.rsc.org/suppdata/jm/b2/b203112b/

2002 ◽  
Vol 12 (7) ◽  
pp. 2130-2136 ◽  
Author(s):  
Fernando Langa ◽  
Pilar de la Cruz ◽  
Juan L. Delgado ◽  
Eva Espíldora ◽  
Maria J. Gómez-Escalonilla ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Chemical Shifts ◽  
Solvent Polarity ◽  
Supplementary Information ◽  
Fullerene Derivatives

scholarly journals Correction: Photophysical properties of the intramolecular excited charge-transfer states of π-expanded styryl phenanthrimidazoles – effect of solvent polarity

RSC Advances ◽  
2016 ◽  
Vol 6 (87) ◽  
pp. 83709-83709
Author(s):  
V. Thanikachalam ◽  
A. Arunpandiyan ◽  
J. Jayabharathi ◽  
P. Ramanathan
Keyword(s):  
Charge Transfer ◽  
Photophysical Properties ◽  
Solvent Polarity ◽  
Effect Of Solvent

Correction for ‘Photophysical properties of the intramolecular excited charge-transfer states of π-expanded styryl phenanthrimidazoles – effect of solvent polarity’ by V. Thanikachalam et al., RSC Adv., 2014, 4, 6790–6806.

Chemical shifts of charge-transfer complexes and Buckingham equation

1990 ◽  
Vol 55 (9) ◽  
pp. 2131-2137
Author(s):  
Mahboob Mohammad ◽  
Ather Yaseen Khan ◽  
Tariq Mahmood ◽  
Ismat Fatima ◽  
Riffat Shaheen ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Nmr Spectra ◽  
Charge Transfer Complex ◽  
Chemical Shifts ◽  
Charge Transfer Complexes ◽  
Aprotic Solvents ◽  
Reaction Field ◽  
H Nmr ◽  
Spherical Cavities ◽  
Dipolar Aprotic Solvents

The 1H NMR spectra of the charge-transfer complex of 1-ethyl-4-methoxycarbonylpyridinium iodide have been recorded in various dipolar aprotic solvents. An attempt is made to interpret the chemical shifts in terms of Buckingham's reaction field equation for spherical cavities. A linear dependence has been found between the δ(2,6) values and the square of dielectric function for a spherical cavity, which confirms the validity of the Buckingham equation for this class of compounds.

Lifetime of Singlet Oxygen and Quenching by NaN3 in Mixed Solvents

1982 ◽  
Vol 37 (5) ◽  
pp. 649-652 ◽  
Author(s):  
N. Miyoshi ◽  
M. Ueda ◽  
K. Fuke ◽  
Y. Tanimoto ◽  
M. Itoh ◽  
...  
Keyword(s):  
Activation Energy ◽  
Charge Transfer ◽  
Singlet Oxygen ◽  
Mixed Solvents ◽  
Solvent Polarity ◽  
Thermal Lensing ◽  
Partial Charge ◽  
Partial Charge Transfer ◽  
Quenching Rate ◽  
Quenching Rate Constant

Singlet oxygen was generated by the photosensitization of erythrosine. The lifetime of singlet oxygen and the quenching rate constant for singlet oxygen by NaN3 were measured by a thermal lensing method in MeOH-H2O mixed solvents. The reciprocal of the lifetime increased linearly with the increase of the H2O mole fraction. Semi-log plot of the quenching constant against the reciprocal of the solvent polarity exhibited a linear relation. The quenching of the singlet oxygen by NaN3 may proceed through a partial charge-transfer intermediate. The activation energy for the quenching reaction of N3- + 1O2 →[N3·1O2-] increased with the increase of the solvent polarity. The lifetime was also measured in MeOH-ethyleneglycol mixed solvents, and its relation with viscosity was obtained

SEPARATION OF INITIAL AND FINAL STATE CONTRIBUTIONS TO CHEMICAL SHIFTS IN TERMS OF A POTENTIAL MODEL

1994 ◽  
Vol 01 (04) ◽  
pp. 469-472 ◽  
Author(s):  
R.J. COLE ◽  
P. WEIGHTMAN
Keyword(s):  
Charge Transfer ◽  
Ground State ◽  
Potential Model ◽  
Chemical Shifts ◽  
Free Atom ◽  
Core Hole ◽  
Final State ◽  
State Charge ◽  
Elemental Solid

A recently developed potential model facilitates the separation of initial and final state contributions to chemical shifts in terms of ground state charge transfer and differences in core hole screening charge. The model is applied to the free atom to elemental solid shifts of the elements Na, Mg, Si, and Zn.

scholarly journals Glutton: a tool for generating structural ensembles of partly disordered proteins from chemical shifts

2018 ◽  
Vol 35 (7) ◽  
pp. 1234-1236
Author(s):  
Yi He ◽  
Suhani Nagpal ◽  
Mourad Sadqi ◽  
Eva de Alba ◽  
Victor Muñoz
Keyword(s):  
Structure Prediction ◽  
Chemical Shifts ◽  
Disordered Proteins ◽  
Supplementary Information ◽  
Dihedral Angles ◽  
Physiological Conditions ◽  
Accessible Information ◽  
Structural Ensembles ◽  
Folded Proteins ◽  
Partially Disordered Proteins

Abstract Motivation Many proteins are partially disordered in physiological conditions and only fold, fully or partially, upon binding. Their structural analysis is challenging because the accessible information, typically chemical shifts (CS) from nuclear magnetic resonance experiments, are averages over broad ensembles of conformations. We aim to develop a database for the analysis of such data in terms of conformational distributions of the protein backbone rather than of individual high-resolution structures. Results Glutton is the largest available database linking CS and protein 3D structures (5270 entries organized in three levels) and is searchable via a python script. It generates statistical distributions of ϕ−ψ dihedral angles based on CS or vice versa. Such ϕ−ψ distributions are used to calculate structural ensembles of partially disordered proteins from their CS. For folded proteins, such ensembles are excellent starting points for further refinement with additional experimental restraints (structure determination) or computational methods (structure prediction). Availability and implementation Glutton is freely available at https://github.com/YeeHo/Glutton. Supplementary information Supplementary data are available at Bioinformatics online.

Halochromic and hydrochromic squaric acid functionalized perylene bisimide

2015 ◽  
Vol 51 (36) ◽  
pp. 7661-7664 ◽  
Author(s):  
Takeshi Maeda ◽  
Frank Würthner
Keyword(s):  
Charge Transfer ◽  
Intramolecular Charge Transfer ◽  
Solvent Polarity ◽  
Squaric Acid ◽  
Perylene Bisimide

A squaric acid functionalized perylene bisimide senses solvent polarity, pH and humidity through the intramolecular charge transfer initiated by protonation/deprotonation.

scholarly journals Bridge effect of the C=C, C=N and N=N bonds on the long distance electronic charge transfer ofpara‒substituted stilbenoid compounds

2000 ◽  
Vol 14 (4) ◽  
pp. 259-267 ◽  
Author(s):  
Manuel A. Leiva ◽  
Raul G. E. Morales
Keyword(s):  
Charge Transfer ◽  
Double Bond ◽  
Molecular System ◽  
Chemical Shifts ◽  
Phenyl Group ◽  
Point Of View ◽  
Electronic Charge ◽  
Orbital Theory ◽  
Long Distance ◽  
C Nmr

By means of13C‒NMR spectroscopy and ab initio molecular orbital theory calculations, we have analyzed the bridge effect of the C=C, C=N and N=N bonds on the long distance charge transfer of4‒dimethylamino‒4'‒nitrostilbenoid compounds in the ground electronic state.After a complete spectral assignment of the13C‒NMR signals in these molecular compounds, we have characterized the effect of the nitrogen centres on the molecular bridge by means of the chemical shifts of the carbon centres, the theoretical charge densities and the dipolar moments.From an electronic molecular point of view, our results describe two main properties of the double bond bridge. The first is related to the local charge accumulation capacity given by the type of the atomic centres and the structural orientation of the double bond bridge, and the second property is related to the modulation of the electronic charge distribution through the molecular system by the electrical polarization of the bridge.Other complementary experimental evidences have permit us to establish new local molecular domains of the bridge effect in these stilbenoid compounds by means of linear correlations between13C‒NMR chemical shifts of the aromatic carbon centres of the acceptor‒phenyl group and the molecular polarity of the species under study.

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