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• W2084171128 abstract "Abstract 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, transition structures, and products for the conjugate and carbonyl addition mechanisms were done at the restricted Hartree–Fock level with 6-31+G ∗ basis sets, and electron correlation energy was calculated at the MP2 level with a 6-31+G ∗∗ basis set. The relative reaction barriers for conjugate and carbonyl additions were discussed for gas and solution phase reactions. Calculations predicted that the reaction barrier for conjugate addition was lower than that for carbonyl addition. Conjugate addition is an exothermic process at all levels of theory employed. The conjugate addition products are also more stable than the carbonyl addition products." @default.
• W2084171128 created "2016-06-24" @default.
• W2084171128 creator A5044848771 @default.
• W2084171128 creator A5058590128 @default.
• W2084171128 date "2001-07-01" @default.
• W2084171128 modified "2023-09-30" @default.
• W2084171128 title "Mechanisms and transition structures for conjugate and carbonyl addition of ammonia to three small α,β-unsaturated carbonyl compounds. An ab initio molecular orbital study" @default.
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• W2084171128 doi "https://doi.org/10.1016/s0166-1280(01)00430-4" @default.
• W2084171128 hasPublicationYear "2001" @default.
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