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

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.

The extended polarizable continuum model for calculation of solvent effects

1988 ◽  
Vol 179 (1) ◽  
pp. 353-366 ◽  
Author(s):  
S. Miertuš ◽  
V. Frecer ◽  
M. Májeková
Keyword(s):  
Solvent Effects ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Polarizable Continuum

An ab initio time-dependent Hartree–Fock study of solvent effects on the polarizability and second hyperpolarizability of polyacetylene chains within the polarizable continuum model

1998 ◽  
Vol 238 (2) ◽  
pp. 153-163 ◽  
Author(s):  
Benoı̂t Champagne ◽  
Benedetta Mennucci ◽  
Maurizio Cossi ◽  
Roberto Cammi ◽  
Jacopo Tomasi
Keyword(s):  
Ab Initio ◽  
Solvent Effects ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Time Dependent ◽  
Second Hyperpolarizability ◽  
Hartree Fock ◽  
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.

scholarly journals Solvent effects on electronic structure of active site of azurin by polarizable continuum model

Polyhedron ◽  
2005 ◽  
Vol 24 (16-17) ◽  
pp. 2671-2675 ◽  
Author(s):  
Kimikazu Sugimori ◽  
Tomofumi Shuku ◽  
Ayumu Sugiyama ◽  
Hidemi Nagao ◽  
Takeshi Sakurai ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Solvent Effects ◽  
Active Site ◽  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Polarizable Continuum

COMPUTATIONAL NMR INVESTIGATION OF RADIOSENSITIZER IN SOLUTION

2008 ◽  
Vol 07 (01) ◽  
pp. 37-52 ◽  
Author(s):  
TEODORICO C. RAMALHO ◽  
ELAINE F. F. DA CUNHA ◽  
FERNANDO C. PEIXOTO ◽  
JOSÉ DANIEL FIGUEROA-VILLAR
Keyword(s):  
Solvent Effects ◽  
Continuum Model ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
Polarizable Continuum Model ◽  
Basis Sets ◽  
Magnetic Shielding ◽  
Condensed Phases ◽  
Polarizable Continuum ◽  
C Nmr

15 N and 13 C NMR chemical shifts for four radiosensitizers have been calculated and compared with experimental data. The thermal and solvent effects on NMR spectra were simulated with the polarizable continuum model and an alternative molecular dynamics/quantum mechanics methodology. Magnetic shielding tensors were evaluated at the GIAO-B3LYP and GIAO-OPBE level using II' and 6-311+(2D,P) basis sets, showing that it is essential to incorporate the dynamics and solvent effects on NMR calculations in condensed phases.

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