Temperature-dependent solvent effect on the kinetic energy distribution on p-cresol molecule as building block of calixarene capsules

S. Kunsági-Máté, Sándor Bakonyi, L. Kollár, Bernard Desbat

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The solvent effect on the kinetic energy distribution of p-cresol molecule was investigated by quantum-chemical (QM) method and molecular dynamics (MD) simulations, then the consequences were checked experimentally by photoluminescence (PL) and differential scanning calorimetry (DSC) methods. Results of QM calculations highlight the coupling of two vibrational normalmodes of p-cresol molecule in the presence of ethanol while no similar coupling was observed in methanol. MD simulations show that the normalmode coupling in ethanol is more pronounced at higher temperature and it is preferably based on the molecular friction of the cresol molecule with its environment. The theoretical observations were also proved experimentally. The dissociation rate of calixarene-phenol complexes were measured by DSC method. The decreased dissociation rate of the calixarene-phenol complexes observed in ethanol reflects the increased motion of the methyl groups of cresol units of calixarene in the ethanol solvent, a property which was predicted by the theoretical results. Our findings are applicable to many areas of chemistry where the formation and dissociation rates play important role: e.g., in the development of chemical molecular sensors or developing molecular containers for drugs towards pharmaceutical applications.

Original languageEnglish
Pages (from-to)283-288
Number of pages6
JournalJournal of Inclusion Phenomena
Volume64
Issue number3-4
DOIs
Publication statusPublished - 2009

Fingerprint

Calixarenes
p-cresol
cresols
cresol
capsules
Kinetic energy
Capsules
energy distribution
ethyl alcohol
Ethanol
kinetic energy
ethanol
kinetics
Molecules
Temperature
molecular dynamics
Differential Scanning Calorimetry
energy
dissociation
Molecular Dynamics Simulation

Keywords

  • Calorimetry
  • Inclusion complexes
  • Molecular modeling
  • Molecular recognition
  • Photoluminescence

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Food Science
  • Chemistry(all)

Cite this

Temperature-dependent solvent effect on the kinetic energy distribution on p-cresol molecule as building block of calixarene capsules. / Kunsági-Máté, S.; Bakonyi, Sándor; Kollár, L.; Desbat, Bernard.

In: Journal of Inclusion Phenomena, Vol. 64, No. 3-4, 2009, p. 283-288.

Research output: Contribution to journalArticle

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