Structural and solvent effects evaluated from acidities measured in dimethyl sulfoxide and in the gas phase

1988 ◽  
Vol 21 (12) ◽  
pp. 463-469 ◽  
Author(s):  
Robert W. Taft ◽  
Frederick G. Bordwell
Keyword(s):  
Dimethyl Sulfoxide ◽  
Gas Phase ◽  
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.

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.

ChemInform Abstract: Comparison of Broensted Acidities of Neutral CH Acids in Gas Phase and Dimethyl Sulfoxide.

ChemInform ◽  
2000 ◽  
Vol 31 (37) ◽  
pp. no-no
Author(s):  
Ilmar A. Koppel ◽  
Juta Koppel ◽  
Viljar Pihl ◽  
Ivo Leito ◽  
Masaaki Mishima ◽  
...  
Keyword(s):  
Dimethyl Sulfoxide ◽  
Gas Phase ◽  
Ch Acids
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