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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 ...