Search
Now showing items 1-2 of 2
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 ...
Mechanisms and transition structures for conjugate and carbonyl addition of ammonia to three small alpha,beta-unsaturated carbonyl compounds. An ab initio molecular orbital study
(ELSEVIER SCIENCE BV, 2001)
Transition structures for the addition of ammonia to s-cis and s-trans acrolein, methyl vinyl ketone, and 2-butenal have been located with ab initio molecular orbital calculations. Optimization of the geometries of reactants, ...