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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 performed on the HF/6-3 1G** optimized geometries. The self-association of 2-Py in 1,4-dioxane (epsilon = 2.21) and in water (epsilon =… (More)
Ab initio geometry optimizations were carried out at the HF/3-21G and HF/6-31+G** levels for the six tautomeric forms of 2-thiouracil (2TU, 2TU1, 2TU2, 2TU3, 2TU4, 2TU5) in the gas phase and in solution. To obtain a more definitive estimate of the relative stabilities for 2-thiouracil tautomers in the gas phase, single-point MP2/6-31+G** calculations were… (More)
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 Møller-Plesset perturbation theory. The calculated free energy changes for the intermolecular hydrogen bonded dimer and… (More)