A computational study on the self-association of -CN, -NH2, -CH3 and -C(CH3)(3) derivatives of 2-pyrrolidinone

Isin, DİLARA; Yekeler, H

doi:10.1016/j.theochem.2004.05.028

A computational study on the self-association of -CN, -NH2, -CH3 and -C(CH3)(3) derivatives of 2-pyrrolidinone

Atıf İçin Kopyala

Isin D., Yekeler H.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.685, ss.117-126, 2004 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 685
Basım Tarihi: 2004
Doi Numarası: 10.1016/j.theochem.2004.05.028
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.117-126
Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

2-Pyrrolidinone is a model compound for peptides, proteins and antibiotics. We performed full geometry optimizations for -CN, -NH2, -CH3 and -C(CH3)(3) derivatives of 2-pyrrolidinone and their cyclic and open dimer structures at the HF/6-31G** and B3LYP/6-31G** levels in the gas phase and in water. Additionally, single-point MP2/6-31G** calculations were performed on the HF/6-31G** optimized geometries. The influence of the solvent was examined using the self-consistent reaction field calculations. The effect of the attached groups on the structural properties and the dimerization processes of the 2-pyrrolidinone were discussed. (C) 2004 Elsevier B.V. All rights reserved.