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Concerning the solvent effect in the tautomerism of uracil, 5-fluorouracil, and thymine by density-functional theory and ab initio calculations
(SPRINGER, 2001)
The tautomerism of uracil, 5-fluorouracil, and thymine has been investigated in the gas phase and in solution. Electron correlation effects were included in ab initio computations at the MP2 level, and DFT calculations ...
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 ...
An investigation of keto-enol tautomerism in N-vinyl-2-, and 3-pyrrolidinones using ab initio and density functional theory calculations
(ELSEVIER SCIENCE BV, 2001)
We investigated the protomeric tautomerism of N-vinyl-2-pyrrolidinone (N-V2P) and N-vinyl-3-pyrrolidinone (NV3P) molecules, and considered the three neutral tautomers for NV2P (1a, 1b, 1c) and the five for NV3P (2a, 2b, ...