A study of solvent effects on hyperpolarizabilities: The reaction field model applied to acetonitrile

1993 ◽  
Vol 99 (1) ◽  
pp. 426-435 ◽  
Author(s):  
Andrew Willetts ◽  
Julia E. Rice
Keyword(s):  
Solvent Effects ◽  
Field Model ◽  
Reaction Field

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.

Nuclear magnetic resonance solvent shifts of xenon. A test of the reaction field model

1981 ◽  
Vol 85 (25) ◽  
pp. 3772-3775 ◽  
Author(s):  
Thomas R. Stengle ◽  
Nicholas V. Reo ◽  
Kenneth L. Williamson
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Field Model ◽  
Reaction Field ◽  
Solvent Shifts ◽  
Nuclear Magnetic
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