Hydrogen bonding and dimeric self-association of 2-pyrrolidinone: An ab initio study

Yekeler H., Guven A., Ozkan R.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, vol.13, no.6, pp.589-596, 1999 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 13 Issue: 6
  • Publication Date: 1999
  • Doi Number: 10.1023/a:1008037504968
  • Journal Name: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.589-596
  • Keywords: association, hydrogen bonding, molecular orbital, 2-pyrrolidinone, solvent effect, EXCESS MOLAR VOLUMES, SPECTROSCOPIC PROPERTIES, DIELECTRIC POLARIZATION, BINARY-MIXTURES, PYRROLIDIN-2-ONE, AMIDES, WATER
  • Anadolu University Affiliated: No

Abstract

Ab initio calculations on the different associated structures of 2-pyrrolidinone with water and with itself were carried out using 3-21G and 6-31G(*) basis sets at the Hartree-Fock level, including electron correlation using second-order Moller-Plesset perturbation theory. The calculated free energy changes for the intermolecular hydrogen bonded dimer and hydrated species indicated that the molecular systems with cyclic dimerization and association with two water molecules are dominant. The results are compared to the available experimental data in the literature.