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 …

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 …

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

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 …

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 …

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 …

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, …

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 …

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 …

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