10.19261/cjm.2016.11(1).10
Siakaa, A.
Federal University, Dutsin-ma, Katsina, Nigeria
Uzairu, A.
Ahmadu Bello University, Zaria, Nigeria, Nigeria
Idris, S.
Ahmadu Bello University, Zaria, Nigeria, Nigeria
Abba, H.
Federal University, Dutsin-ma, Katsina, Nigeria
DFT (B3LYP) computational study on the mechanisms of formation of some semicarbazones
Instrumentul Bibliometric National
2016
1857-1727
semicarbazone
kinetics
bi- and unimolecular step
transition step
spontaneity
544.42+546
2016-06-22
Journal article
Thermodynamic and kinetic mechanisms of forming six semicarbazones have been investigated computationally by DFT B3LYP method. All the reactions proceed via two transitions and include two consecutive steps: bimolecular and unimolecular. The computed transition steps have varying equilibrium constants values, enthalpy of activation and Gibbs energy of activation, depending on the semicarbazone involved. Also depending on the semicarbazones involved some of the consecutive steps are found to have varying enthalpy of reactions and spontaneity.
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