Theoretical study of the basicity of alkyl amines in vacuo and in different solvents: A density functional theory approach
B Safi, K Choho, F De Proft, P Geerlings - Chemical physics letters, 1999 - Elsevier
… alkyl amines considered in this work can be divided into two homologous series: amines … )
3 N) and mono-substituted alkyl amines RNH2, with the alkyl group increasing in length (CH 3 …
3 N) and mono-substituted alkyl amines RNH2, with the alkyl group increasing in length (CH 3 …
On the use of density functional theory based descriptors for the interpretation of the influence of alkyl substitution on the basicity of amines
A Baeten, F De Proft, W Langenaeker… - Journal of Molecular …, 1994 - Elsevier
… The influence of alkyl substitution on the gas phase basicity of amines was studied using …
inadequate for predicting the reactivity order of the alkyl amines studied in this work. As a first …
inadequate for predicting the reactivity order of the alkyl amines studied in this work. As a first …
Theoretical study of the adsorption of alkylamines in H-mordenite: the role of noncovalent interactions
L Díaz Soto, A Sierraalta, R Anez… - The Journal of …, 2015 - ACS Publications
… One of the main uses of alkylamines is as additives for the … amine on the zeolite framework,
it is necessary to determine how this process is affected by the structure of the alkylamines…
it is necessary to determine how this process is affected by the structure of the alkylamines…
C− H bond dissociation energies of alkyl amines: Radical structures and stabilization energies
DDM Wayner, KB Clark, A Rauk, D Yu… - Journal of the …, 1997 - ACS Publications
… cyclic amines supports the view that this correction was appropriate. In the earlier theoretical
… In the same vein, the values of E s from the other earlier theoretical studies in Table 1 are …
… In the same vein, the values of E s from the other earlier theoretical studies in Table 1 are …
Adsorption of alkylamine cations on montmorillonite (001) surface: A density functional theory study
C Peng, Y Zhong, F Min - Applied Clay Science, 2018 - Elsevier
… The 2a × b × c supercell was created to calculate the adsorption of C 1 alkyl amine
cations on Mt. (001) surface (Fig. 1a) while a larger 2a × 2b × c supercell was used when the …
cations on Mt. (001) surface (Fig. 1a) while a larger 2a × 2b × c supercell was used when the …
The prediction of gas-phase and aqueous basicities for alkyl amines
GN Merrill, GD Fletcher - Journal of Molecular Structure: THEOCHEM, 2008 - Elsevier
… pK a s for ammonia and 18 alkyl amines were investigated by using Hartree–Fock (HF),
perturbation (MP2), and density functional (B3LYP) theory. Basis set and thermodynamic effects …
perturbation (MP2), and density functional (B3LYP) theory. Basis set and thermodynamic effects …
Influence of temperature on thermo physical properties of binary mixtures of ethyl acrylate and alkyl amines: An experimental and theoretical approach
A Shakila, S Ravikumar, V Pandiyan, R Gaba - Journal of Molecular Liquids, 2018 - Elsevier
… research focussed on experimental and theoretical studies of non-aqueous binary liquid …
results of our new study on binary mixtures of ethyl acrylate with propyl amine, di propyl amine, …
results of our new study on binary mixtures of ethyl acrylate with propyl amine, di propyl amine, …
Gas-phase reactions of OH with methyl amines in the presence or absence of molecular oxygen. An experimental and theoretical study
L Onel, L Thonger, MA Blitz, PW Seakins… - The Journal of …, 2013 - ACS Publications
… The rate coefficients for the reaction of OH with the alkyl amines: methylamine (MA),
dimethylamine (DMA), trimethylamine (TMA), and ethylamine (EA) have been determined using the …
dimethylamine (DMA), trimethylamine (TMA), and ethylamine (EA) have been determined using the …
Thermodynamic properties and IR studies of binary mixtures of benzyl amine with alkyl esters at different temperatures
R Rajalakshmi, S Ravikumar, R Gaba… - Chemical Data …, 2019 - Elsevier
… present study, we report the new experimental data for density and speeds of sound for the
binary mixtures of benzyl amine … Various theoretical models have also been applied on the …
binary mixtures of benzyl amine … Various theoretical models have also been applied on the …
Modeling the alkylation of amines with alkyl bromides: explaining the low selectivity due to multiple alkylation
LF Resende, JR Pliego Jr - Journal of Molecular Modeling, 2024 - Springer
… The present theoretical investigation of the free … alkyl amines with primary and secondary
alkyl bromide shows that (1) primary alkyl bromides are more reactive than secondary alkyl …
alkyl bromide shows that (1) primary alkyl bromides are more reactive than secondary alkyl …
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