Solvent Effects on trans/gauche Conformational Equilibria of Substituted Chloroethanes:  a Polarizable Continuum Model Study

2001 ◽  
Vol 105 (48) ◽  
pp. 10807-10815 ◽  
Author(s):  
Chiara Cappelli ◽  
Stefano Corni ◽  
Jacopo Tomasi
Keyword(s):  
Solvent Effects ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Model Study ◽  
Conformational Equilibria ◽  
Polarizable Continuum

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.

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

scholarly journals Solvent effects on the excited-state double proton transfer mechanism in the 7-azaindole dimer: a TDDFT study with the polarizable continuum model

2017 ◽  
Vol 19 (34) ◽  
pp. 23289-23301 ◽  
Author(s):  
Xue-fang Yu ◽  
Shohei Yamazaki ◽  
Tetsuya Taketsugu
Keyword(s):  
Excited State ◽  
Proton Transfer ◽  
Solvent Effects ◽  
Continuum Model ◽  
Density Functional ◽  
Polarizable Continuum Model ◽  
Functional Theory ◽  
Double Proton Transfer ◽  
Polarizable Continuum ◽  
Tddft Method

Solvent effects on the excited-state double proton transfer (ESDPT) mechanism in the 7-azaindole (7AI) dimer were investigated using the time-dependent density functional theory (TDDFT) method.

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