Weak intermolecular bonding in N,N′-dimethylethyleneurea dimers and N,N′-dimethylethyleneurea-water systems

The role of the dispersion effects in intermolecular interaction

A. Bende, L. Almásy

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Using first principle quantum chemical methods based on Hartree-Fock, density functional theory and second order Møller-Plesset perturbational theory, equilibrium configurations of N,N′-dimethylethyleneurea (DMEU) dimer and DMEU-water systems were studied using the D95**+ full double-zeta, cc-pVXZ and aug-cc-pVXZ (X = D, T, Q) basis sets. Three different structures for DMEU dimer and two for DMEU-water systems were found. Method of the symmetry-adapted perturbational theory was applied for intermolecular interaction energy decomposition in order to elucidate the role of the physically relevant energy components. For all studied equilibrium configurations, dispersion effects are significant, while the contributions of the other energy components are relatively smaller. Two out of the three studied configurations of the DMEU dimers are strong enough to be not destroyed by binding with further water molecules. Such configurations are suggested to play role in dilute aqueous solutions of DMEU, in which DMEU aggregation was recently observed.

Original languageEnglish
Pages (from-to)202-210
Number of pages9
JournalChemical Physics
Volume354
Issue number1-3
DOIs
Publication statusPublished - Dec 10 2008

Fingerprint

Dimers
dimers
Water
configurations
water
interactions
Density functional theory
Agglomeration
Decomposition
energy
Molecules
density functional theory
aqueous solutions
decomposition
symmetry
molecules

Keywords

  • 1,3-Dimethyl-2-imidazolidinone
  • Dispersion effects
  • Hydrophobic interaction
  • Symmetry adapted perturbation theory-SAPT
  • Tetramethylurea
  • Van der Waals interaction

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

@article{5552cd0c2419491ab8bea12cea308645,
title = "Weak intermolecular bonding in N,N′-dimethylethyleneurea dimers and N,N′-dimethylethyleneurea-water systems: The role of the dispersion effects in intermolecular interaction",
abstract = "Using first principle quantum chemical methods based on Hartree-Fock, density functional theory and second order M{\o}ller-Plesset perturbational theory, equilibrium configurations of N,N′-dimethylethyleneurea (DMEU) dimer and DMEU-water systems were studied using the D95**+ full double-zeta, cc-pVXZ and aug-cc-pVXZ (X = D, T, Q) basis sets. Three different structures for DMEU dimer and two for DMEU-water systems were found. Method of the symmetry-adapted perturbational theory was applied for intermolecular interaction energy decomposition in order to elucidate the role of the physically relevant energy components. For all studied equilibrium configurations, dispersion effects are significant, while the contributions of the other energy components are relatively smaller. Two out of the three studied configurations of the DMEU dimers are strong enough to be not destroyed by binding with further water molecules. Such configurations are suggested to play role in dilute aqueous solutions of DMEU, in which DMEU aggregation was recently observed.",
keywords = "1,3-Dimethyl-2-imidazolidinone, Dispersion effects, Hydrophobic interaction, Symmetry adapted perturbation theory-SAPT, Tetramethylurea, Van der Waals interaction",
author = "A. Bende and L. Alm{\'a}sy",
year = "2008",
month = "12",
day = "10",
doi = "10.1016/j.chemphys.2008.10.016",
language = "English",
volume = "354",
pages = "202--210",
journal = "Chemical Physics",
issn = "0301-0104",
publisher = "Elsevier",
number = "1-3",

}

TY - JOUR

T1 - Weak intermolecular bonding in N,N′-dimethylethyleneurea dimers and N,N′-dimethylethyleneurea-water systems

T2 - The role of the dispersion effects in intermolecular interaction

AU - Bende, A.

AU - Almásy, L.

PY - 2008/12/10

Y1 - 2008/12/10

N2 - Using first principle quantum chemical methods based on Hartree-Fock, density functional theory and second order Møller-Plesset perturbational theory, equilibrium configurations of N,N′-dimethylethyleneurea (DMEU) dimer and DMEU-water systems were studied using the D95**+ full double-zeta, cc-pVXZ and aug-cc-pVXZ (X = D, T, Q) basis sets. Three different structures for DMEU dimer and two for DMEU-water systems were found. Method of the symmetry-adapted perturbational theory was applied for intermolecular interaction energy decomposition in order to elucidate the role of the physically relevant energy components. For all studied equilibrium configurations, dispersion effects are significant, while the contributions of the other energy components are relatively smaller. Two out of the three studied configurations of the DMEU dimers are strong enough to be not destroyed by binding with further water molecules. Such configurations are suggested to play role in dilute aqueous solutions of DMEU, in which DMEU aggregation was recently observed.

AB - Using first principle quantum chemical methods based on Hartree-Fock, density functional theory and second order Møller-Plesset perturbational theory, equilibrium configurations of N,N′-dimethylethyleneurea (DMEU) dimer and DMEU-water systems were studied using the D95**+ full double-zeta, cc-pVXZ and aug-cc-pVXZ (X = D, T, Q) basis sets. Three different structures for DMEU dimer and two for DMEU-water systems were found. Method of the symmetry-adapted perturbational theory was applied for intermolecular interaction energy decomposition in order to elucidate the role of the physically relevant energy components. For all studied equilibrium configurations, dispersion effects are significant, while the contributions of the other energy components are relatively smaller. Two out of the three studied configurations of the DMEU dimers are strong enough to be not destroyed by binding with further water molecules. Such configurations are suggested to play role in dilute aqueous solutions of DMEU, in which DMEU aggregation was recently observed.

KW - 1,3-Dimethyl-2-imidazolidinone

KW - Dispersion effects

KW - Hydrophobic interaction

KW - Symmetry adapted perturbation theory-SAPT

KW - Tetramethylurea

KW - Van der Waals interaction

UR - http://www.scopus.com/inward/record.url?scp=56949099267&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=56949099267&partnerID=8YFLogxK

U2 - 10.1016/j.chemphys.2008.10.016

DO - 10.1016/j.chemphys.2008.10.016

M3 - Article

VL - 354

SP - 202

EP - 210

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

IS - 1-3

ER -