Nonequilibrium solvent effects on the SN2 reaction using a self‐consistent reaction field continuum model based on multipole expansions

1995 ◽  
Vol 103 (21) ◽  
pp. 9249-9260 ◽  
Author(s):  
M. F. Ruiz‐López ◽  
D. Rinaldi ◽  
J. Bertrán
Keyword(s):  
Solvent Effects ◽  
Continuum Model ◽  
Reaction Field ◽  
Model Based ◽  
Sn2 Reaction ◽  
Self Consistent ◽  
Multipole Expansions

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.

Self-consistent reaction field theory of solvent effects

1975 ◽  
Vol 29 (6) ◽  
pp. 1653-1661 ◽  
Author(s):  
O. Tapia ◽  
O. Goscinski
Keyword(s):  
Field Theory ◽  
Solvent Effects ◽  
Reaction Field ◽  
Self Consistent

Solvent Effects on the Internal Rotation Barrier around the C–N Bond and 14N NMR Shielding of 2-Amino-3-Mercapto Propionamide: Continuous Set of Gauge Transformation Calculations using a Polarisable Continuum Model

2003 ◽  
Vol 2003 (5) ◽  
pp. 249-251 ◽  
Author(s):  
Mohsen Shabani ◽  
Majid Monajjemi ◽  
Hossein Aghai
Keyword(s):  
Gas Phase ◽  
Internal Rotation ◽  
Solvent Effects ◽  
Continuum Model ◽  
Molecular Geometry ◽  
Rotation Barrier ◽  
Reaction Field ◽  
Internal Rotation Barrier ◽  
14N Nmr ◽  
Polarity Of Solvents

Solvent effects on rotational barriers of 2-amino-3-mercapto-propionamide, an amide derived from cysteine, have been investigated at HF and MP2 levels of theory using a polarisable continuum model (PCM) of solvent. The predicted barrier in the gas phase increases by increasing the polarity of solvents. It was shown that the observed solvent-induced shielding variation is more strongly related to the intensity of the solvent reaction field rather than to the change of molecular geometry induced by the solvent.

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