Polarizable continuum model study of solvent effects on electronic circular dichroism parameters

2005 ◽  
Vol 122 (2) ◽  
pp. 024106 ◽  
Author(s):  
Magdalena Pecul ◽  
Domenico Marchesan ◽  
Kenneth Ruud ◽  
Sonia Coriani
Keyword(s):  
Circular Dichroism ◽  
Solvent Effects ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Electronic Circular Dichroism ◽  
Model Study ◽  
Polarizable Continuum ◽  
Circular Dichroïsm

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.

Electronic Circular Dichroism Spectroscopy of 1-(R)-Phenylethanol: The “Sector Rule” Revisited and an Exploration of Solvent Effects

2004 ◽  
Vol 44 (1-3) ◽  
pp. 27-36 ◽  
Author(s):  
Neil A. Macleod ◽  
Patrick Butz ◽  
John P. Simons ◽  
Guy H. Grant ◽  
Christopher M. Baker ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Solvent Effects ◽  
Circular Dichroism Spectroscopy ◽  
Electronic Circular Dichroism ◽  
Circular Dichroïsm

Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules

2002 ◽  
Vol 106 (25) ◽  
pp. 6102-6113 ◽  
Author(s):  
B. Mennucci ◽  
J. Tomasi ◽  
R. Cammi ◽  
J. R. Cheeseman ◽  
M. J. Frisch ◽  
...  
Keyword(s):  
Solvent Effects ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Chiral Molecules ◽  
Optical Rotations ◽  
Polarizable Continuum
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