<abstract xmlns="http://www.w3.org/1999/xhtml"> A chemical microsolvation model for solution phase bond dissociation enthalpy (BDE) evaluation by means of molecular dynamics is presented. In this simple model, the primary solvent effect on the BDE values was estimated by placing of five water molecules nearby the studied functional groups evenly. Furthermore, the secondary solvent effect was reflected using the conductor like screening model (COSMO). From the quantum-chemical point of view, the molecular dynamics simulations based on the B3LYP functional in rather small basis set were performed. Despite of the constitutional limitations of the proposed model, the obtained O-H and N-H BDE values in phenol (363 kJ mol-1) and aniline (369 kJ mol-1) are in good agreement with the experimental solution phase data.</abstract>

A chemical microsolvation model for solution phase bond dissociation enthalpy (BDE) evaluation by means of molecular dynamics is presented. In this simple model, the primary solvent effect on the BDE values was estimated by placing of five water molecules nearby the studied functional groups evenly. Furthermore, the secondary solvent effect was reflected using the conductor like screening model (COSMO). From the quantum-chemical point of view, the molecular dynamics simulations based on the B3LYP functional in rather small basis set were performed. Despite of the constitutional limitations of the proposed model, the obtained O-H and N-H BDE values in phenol (363 kJ mol-1) and aniline (369 kJ mol-1) are in good agreement with the experimental solution phase data.

Water effect on the bond dissociation energy of O–H and N–H bonds in phenol and aniline: The testing of simple molecular dynamics model

Department of Chemical Physics, Faculty of Chemical and Food Technology, Slovak University of Technology, Radlinského 9, SK-812 37 Bratislava, Slovakia

Department of NMR Spectroscopy and Mass Spectroscopy, Faculty of Chemical and Food Technology, Slovak University of Technology, Radlinského 9, SK-812 37 Bratislava, Slovakia

Acta Chimica Slovaca

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

A chemical microsolvation model for solution phase bond dissociation enthalpy (BDE) evaluation by means of molecular dynamics is presented. In this simple...

Water effect on the bond dissociation energy of O–H and N–H bonds in phenol and aniline: The testing of simple molecular dynamics model

Publicado en línea: 20 dic 2014

Páginas: 123 - 128

DOI: https://doi.org/10.2478/acs-2014-0021

Palabras clave
molecular dynamics, DFT, B3LYP, BDE, phenol, aniline

© Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Water effect on the bond dissociation energy of O–H and N–H bonds in phenol and aniline: The testing of simple molecular dynamics model

Publicado en línea: 20 dic 2014

Páginas: 123 - 128

DOI: https://doi.org/10.2478/acs-2014-0021

Palabras clavemolecular dynamics, DFT, B3LYP, BDE, phenol, aniline

© Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Palabras clave
molecular dynamics, DFT, B3LYP, BDE, phenol, aniline