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, cilt.13, sa.6, ss.589-596, 1999 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 13 Sayı: 6
  • Basım Tarihi: 1999
  • Doi Numarası: 10.1023/a:1008037504968
  • Dergi Adı: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.589-596
  • Sivas Cumhuriyet Üniversitesi Adresli: Hayır

Özet

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.