Browsing Makale Koleksiyonu by Subject "2-pyrrolidinone"
Now showing items 1-2 of 2
-
Hydrogen bonding and dimeric self-association of 2-pyrrolidinone: An ab initio study
(KLUWER ACADEMIC PUBL, 1999)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 ... -
Solvent effects on dimeric self-association of 2-pyrrolidinone: An ab initio study
(KLUWER ACADEMIC PUBL, 2001)Full geometry optimizations were carried out for 2-pyrrolidinone (2-Py) and its dimer structures at the DFT (B3LYP) and HF levels in the gas phase and in solution. Additionally, single-point MP2/6-31G** calculations were ...