The effect of methylation on the intrinsic photophysical properties of simple rhodamines

2019 ◽  
Vol 21 (20) ◽  
pp. 10261-10271 ◽  
Author(s):  
Jocky C. K. Kung ◽  
Adam Forman ◽  
Rebecca A. Jockusch
Keyword(s):  
Gas Phase ◽  
Solvent Effects ◽  
Photophysical Properties

Gas-phase studies of progressively methylated rhodamines display unexpected photophysical trends that are obscured in solution, revealing key solvent effects.

Solvent and temperature effects on the tautomerization of a carbonitrile molecule: A conductor-like polarizable continuum model (CPCM) study

2021 ◽  
Vol 20 (1) ◽  
pp. 59-68
Author(s):  
Zohreh Khanjari ◽  
Bita Mohtat ◽  
Reza Ghiasi ◽  
Hoorieh Djahaniani ◽  
Farahnaz Kargar Behbahani
Keyword(s):  
Gas Phase ◽  
Solvent Effects ◽  
Continuum Model ◽  
Solvent Polarity ◽  
Polarizable Continuum Model ◽  
Dielectric Constants ◽  
Frontier Orbitals ◽  
Reaction Field ◽  
Polarizable Continuum ◽  
Homo Lumo

This research examined the effects of solvent polarity and temperature on the tautomerization of a carbonitrile molecule at CAM-B3LYP/6-311G (d,p) level of theory. The selected solvents were n-hexane, diethyl ether, pyridine, ethanol, methanol, and water. The solvent effects were examined by the self-consistent reaction field theory (SCRF) based on conductor-like polarizable continuum model (CPCM). The solvent effects were explored on the energy barrier, frontier orbitals energies, and HOMO-LUMO gap. Dependencies of thermodynamic parameters (ΔG and ΔH) on the dielectric constants of solvents were also tested. Specifically, the temperature dependencies of the thermodynamics parameters were studied within 100–1000 K range. The rate constant of the tautomerism reaction was computed from 300 to 1200 K, in the gas phase.

Solvent effects on the electrical and magnetic spectroscopic properties of azo-enaminone derivatives in methanol and in water

2018 ◽  
Vol 42 (14) ◽  
pp. 12032-12044 ◽  
Author(s):  
Leonardo Bruno Assis Oliveira ◽  
Luizmar Adriano Júnior ◽  
Guilherme Colherinhas
Keyword(s):  
Optical Properties ◽  
Gas Phase ◽  
Solvent Effects ◽  
Spectroscopic Properties ◽  
Water Solutions

We have investigated the solvent effects on the nonlinear and spectroscopic optical properties of some azo-enaminone molecules in the gas phase and in methanol and water solutions.

The impact of cation–π, anion–π, and CH–π interactions on the excited-state intramolecular proton transfer of 1,4-dihydroxyanthraquinone

2021 ◽  
Author(s):  
Asiyeh Shahraki ◽  
Ali Ebrahimi ◽  
Shiva Rezazadeh ◽  
Roya Behazin
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Photophysical Properties ◽  
Intramolecular Proton Transfer ◽  
Time Dependent ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
The Impact ◽  
Dependent Density

The impact of ion-π interactions on the photophysical properties of quinizarin have been investigated using the density functional theory and time-dependent density functional theory at the M06-2X/6-311++G(d,p) level in the gas phase and solution.

AbInitio SCF MO calculations on the reaction of hydroxyl radical with cytosine

1986 ◽  
Vol 64 (5) ◽  
pp. 914-919 ◽  
Author(s):  
Beverley G. Eatock ◽  
William L. Waltz ◽  
Paul G. Mezey
Keyword(s):  
Hydroxyl Radical ◽  
Radiation Damage ◽  
Gas Phase ◽  
Solvent Effects ◽  
Oh Radical ◽  
Mo Calculations ◽  
Relative Stabilities ◽  
Ring Atom ◽  
Living Tissues ◽  
Abinitio Calculations

Abinitio calculations have been carried out on the relative stabilities of various possible products of the reaction between cytosine and the OH radical. These products are of importance in modelling radiation damage to living tissues. The preferred theoretical gas-phase addition site is the C6 ring atom according to these calculations. The analysis of a series of possible contributions to solvent effects strongly suggests the predominance of intermolecular H bonds in stabilizing the experimentally observed C5 adduct.

Bond-dissociation enthalpies in the gas phase and in organic solvents: Making ends meet

2007 ◽  
Vol 79 (8) ◽  
pp. 1369-1382 ◽  
Author(s):  
Rui M. Borges dos Santos ◽  
Benedito J. Costa Cabral ◽  
José A. Martinho Simões
Keyword(s):  
Gas Phase ◽  
Organic Solvents ◽  
Solvent Effects ◽  
Solution Phase ◽  
Parent Molecule ◽  
Solvent Interaction ◽  
Solvation Effects ◽  
Bond Dissociation ◽  
The Difference

Solvent effects are responsible for the difference between gas- and solution-phase bond-dissociation enthalpies (BDEs), and are thus crucial for understanding reactivity in solution. While solvation effects can be negligible (e.g., in reactions involving carbon-centered radicals), they may be rather significant (e.g., when oxygen-centered radicals are formed). This paper reviews a number of models which have been proposed to deal with the difference between the solvation energetics of a radical and its parent molecule. It is concluded that the radical-solvent interaction may be larger than previously anticipated.

Solvent effects: 6. A comparison between gas phase and solution acidities

1996 ◽  
Vol 17 (2) ◽  
pp. 185-190 ◽  
Author(s):  
Kenneth B. Wiberg ◽  
Henry Castejon ◽  
Todd A. Keith
Keyword(s):  
Gas Phase ◽  
Solvent Effects
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