Erratum: “Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects” [J. Chem. Phys. 135, 104505 (2011)]

2011 ◽  
Vol 135 (14) ◽  
pp. 149901 ◽  
Author(s):  
Chiara Cappelli ◽  
Filippo Lipparini ◽  
Julien Bloino ◽  
Vincenzo Barone
Keyword(s):  
Infrared Spectra ◽  
Continuum Model ◽  
Chem Phys ◽  
Polarizable Continuum Model ◽  
Model Reaction ◽  
Accurate Description ◽  
Cavity Field ◽  
Reaction Field ◽  
Nonequilibrium Effects ◽  
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.

Theoretical Raman and Infrared Spectra for Amphetamine, Methamphetamine and 3,4-Methylenedioxymethamphetamine

2020 ◽  
Vol 12 (6) ◽  
pp. 703-710
Author(s):  
Leandro G. Silva ◽  
Abel F. G. Neto ◽  
José F. S. Costa ◽  
Tais S. S. Pereira ◽  
Mozaniel S. Oliveira ◽  
...  
Keyword(s):  
Infrared Spectra ◽  
Continuum Model ◽  
Illicit Drugs ◽  
Normal Modes ◽  
Polarizable Continuum Model ◽  
Program Package ◽  
Basis Set ◽  
Hybrid Functional ◽  
Polarizable Continuum

Molecules used in the synthesis of illicit drugs, such as amphetamine, methamphetamine and 3,4-methylenedioxymethamphetamine which were studied in order to provide parameters to do their identification. Thus, Raman and Infrared spectra were calculated taking into account the polarizable continuum model and considering different solvents (water, toluene, acetone, chloroform and ethanol) at 298.15 K and 1 atm. The assignment of the normal modes of vibrations of these molecules was made. All calculations were carried out by quantum methods based on DFT with B3LYP hybrid functional and 6-311++g(d. p) basis set available in the Gaussian G03 program package. These informations can be helpful as a forensic data.

SOLVENT EFFECTS ON THE DISPERSION OF LINEAR POLARIZABILITY AND FIRST HYPERPOLARIZABILITY OF PARA-NITROANILINE USING POLARIZABLE CONTINUUM MODEL

2009 ◽  
Vol 18 (01) ◽  
pp. 85-97 ◽  
Author(s):  
DIKSHA MAKWANI ◽  
R. VIJAYA
Keyword(s):  
Dielectric Constant ◽  
Excitation Energy ◽  
Continuum Model ◽  
Solvent Molecule ◽  
Polarizable Continuum Model ◽  
First Hyperpolarizability ◽  
Excitation Energies ◽  
Frequency Dependent ◽  
Reaction Field ◽  
Polarizable Continuum

The results of ab-initio calculation of frequency dependent linear polarizability α and first hyperpolarizability β of para-nitroaniline (p-NA) in the presence of different solvents are presented using polarizable continuum model (PCM). Geometry of p-NA in different solvents was optimized using HF/6-31 + G(d,p). Both static and frequency dependent α and β initially increase with an increase in the dielectric constant of the solvent used with p-NA, but subsequently attain an almost constant value. With solvents of higher dielectric constant, the value of static β is more compared to the β value at 1.17 eV but less than the value at 2 eV. Even though the existence of the solvent effect is confirmed from the results, the β values calculated at both 1.17 eV and 2 eV do not show any linear relationship with the dielectric constant and the reaction field factor of the solvents. The first excitation energies of both α and β of p-NA are considerably different in the presence of solvents as compared to their values in the gas phase, but the change with dielectric constant of the solvent is not very significant. The effect of hydrogen bonding between the solute and the solvent molecule on the first excitation energy of hyperpolarizability has been included using the explicit solvent method. The values of the first excitation energy calculated using the explicit method are lower than those obtained by the implicit method.

scholarly journals Propiedades catalíticas de grafeno dopado con metales de transición

2018 ◽  
Vol 23 (2) ◽  
Author(s):  
Víctor Aramburu ◽  
María López ◽  
Héctor Fasoli
Keyword(s):  
Continuum Model ◽  
Polarizable Continuum Model ◽  
Reaction Field ◽  
Self Consistent ◽  
Polarizable Continuum

RESUMEN En este trabajo se realiza un estudio basado en la Teoría del Funcional de la Densidad de láminas de grafeno dopadas con Fe, Co y Ni. Se adopta el funcional PBE1PBE y los pseudopotenciales LANL2DZ para los átomos metálicos y las bases 6-31G++(d) para los átomos de carbono. Se analizan tres sistemas formados por la sustitución de un átomo carbono por uno de Fe, Co y Ni, respectivamente. Se estudiaron las propiedades energéticas, electrónicas y la reactividad química, haciendo una comparación sistemática con una lámina de grafeno puro. Para simular la presencia del solvente en los sistemas de estudio se empleó el modelo SCRF=PCM (Self-Consistent Reaction Field=Polarizable Continuum Model). Asimismo, se determinaron las propiedades catalíticas de los sistemas frente a la adsorción de O2. Los resultados indican que la presencia del heteroátomos metálicos y agua como solvente modifica la reactividad química y la adsorción de dioxígeno, lo que podría ser determinante en las propiedades catalíticas del grafeno dopado. La lámina de grafeno dopado con níquel resulta la más reactiva y la que presenta energía más favorable frente a la adsorción de oxígeno.

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