Modeling temperature dependency of amine basicity using PCM and SM8T implicit solvation models
M Gupta, EF da Silva, HF Svendsen - The Journal of Physical …, 2012 - ACS Publications
… model implemented in Gaussian 03. On examining the results obtained from PCM solvation
energy for amines and protonated amines, … components of the solvation free energy, except …
energy for amines and protonated amines, … components of the solvation free energy, except …
Assessment of quantum mechanical continuum models of solvation: the prediction of tautomer equilibria, partition coefficients and amine basicity
… success of the various solvation models, summarized in table 3. All calculations predict the
solvation energies to be in order 4 > 1 > 2 > 3. It is thus the greater solvation energy of 4 that …
solvation energies to be in order 4 > 1 > 2 > 3. It is thus the greater solvation energy of 4 that …
Strain effects on amine basicities
RW Alder - Chemical Reviews, 1989 - ACS Publications
… on the Bronsted basicity of amines. The effects of strain on the interaction of amines with
Lewis … However, the solvation of both free base and monocation relative to typical aromatic …
Lewis … However, the solvation of both free base and monocation relative to typical aromatic …
Prediction of the Basicity of Aqueous Amine Solutions and the Species Distribution in the Amine−H2O−CO2 System Using the COSMO-RS Method
H Yamada, S Shimizu, H Okabe… - Industrial & …, 2010 - ACS Publications
… We note that the calculation models are predicting solvation energies under the infinite
dilution condition, differing from the experimental one. The effect of amine concentration is not …
dilution condition, differing from the experimental one. The effect of amine concentration is not …
Accurate prediction of basicity in aqueous solution with COSMO‐RS
F Eckert, A Klamt - Journal of computational chemistry, 2006 - Wiley Online Library
… solvation model COSMO with a statistical thermodynamics treatment for realistic solvation
… secondary and tertiary aliphatic amines, we introduced an aliphatic amine correction of (N C …
… secondary and tertiary aliphatic amines, we introduced an aliphatic amine correction of (N C …
First-principle predictions of basicity of organic amines and phosphines in acetonitrile
JN Li, Y Fu, L Liu, QX Guo - Tetrahedron, 2006 - Elsevier
… Furthermore, for each combination of solvation model and atomic … solvation energies in
acetonitrile, herein we systematically examined a variety of combinations of the solvation model, …
acetonitrile, herein we systematically examined a variety of combinations of the solvation model, …
Semicontinuum Solvation Modeling Improves Predictions of Carbamate Stability in the CO2 + Aqueous Amine Reaction
KZ Sumon, CH Bains, DJ Markewich… - The Journal of …, 2015 - ACS Publications
… Basicity versus CO 2 Affinity Effects of amine basicity were tested using nine different amines,
with a simple 1-amine-1-H 2 O model and on both carbamate and bicarbonate formation …
with a simple 1-amine-1-H 2 O model and on both carbamate and bicarbonate formation …
A thermodynamic analysis of solvation effects on the basicities of alkylamines. An electrostatic analysis of substituent effects
… Hydrophobic solvation in the neutral amines and ammonium ions is assumed to nearly
cancel in its effect on the aqueous proton transfer equilibrium. A simple electrostatic approach is …
cancel in its effect on the aqueous proton transfer equilibrium. A simple electrostatic approach is …
Predicting and tuning physicochemical properties in lead optimization: amine basicities
M Morgenthaler, E Schweizer… - ChemMedChem …, 2007 - Wiley Online Library
… An additional complication may arise from differences in solvation of the protonated versus
unprotonated amine as well as the electron-withdrawing substituents, particularly in bicyclic …
unprotonated amine as well as the electron-withdrawing substituents, particularly in bicyclic …
A calculation of the relative protonation energies of amines in solution
DA Mac Dónaill, DA Morton-Blake - Theoretica chimica acta, 1984 - Springer
… that while the measured basicities of the secondary and tertiary amines are distinct, our …
amines B on solvation as implied by Eq. (2). We note that the opposite trends of the solvation …
amines B on solvation as implied by Eq. (2). We note that the opposite trends of the solvation …
相关搜索
- solvation modeling amine reaction
- continuum models amine basicity
- cosmo rs solvation models
- modeling temperature dependency amine basicity
- solvation modeling universal approach
- basicity of amines theoretical calculations
- amine species modification of the model
- acid base equilibrium constants aliphatic amines
- amines for co2 capture modeling temperature
- kinetic modeling solvation energies
- tertiary aromatic amines hammett bases
- polarized continuum model organic bases
- solvation modeling carbamate stability
- tautomer equilibria amine basicity
- partition coefficients amine basicity
- solvation shell model solvent characterization