ibn-ResPubl-45628 2016-06-22 11 1 74 1857-1727 https://ibn.idsi.md/ro/vizualizare_articol/45628 DFT (B3LYP) computational study on the mechanisms of formation of some semicarbazones semicarbazone; kinetics; bi- and unimolecular step; transition step; spontaneity 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. eda2d9e9-34c5-11e1-b86c-0800200c9a66 759af938-34ae-11e1-b86c-0800200c9a66 2016-06-22T24:00:00 e601872f-4b7e-4d88-929f-7df027b226c9 40e90e2f-446d-460a-98e5-5dce57550c48 2016-06-22T24:00:00 ibn-person-48276 49815870-1cfe-11e1-8bc2-0800200c9a66 b7135ad0-1d00-11e1-8bc2-0800200c9a66 2016-06-22T24:00:00 ibn-person-48277 49815870-1cfe-11e1-8bc2-0800200c9a66 b7135ad0-1d00-11e1-8bc2-0800200c9a66 2016-06-22T24:00:00 ibn-person-48278 49815870-1cfe-11e1-8bc2-0800200c9a66 b7135ad0-1d00-11e1-8bc2-0800200c9a66 2016-06-22T24:00:00 ibn-person-48279 49815870-1cfe-11e1-8bc2-0800200c9a66 b7135ad0-1d00-11e1-8bc2-0800200c9a66 2016-06-22T24:00:00 ibn-doi-45628 10.19261/cjm.2016.11(1).10 2016-06-22T24:00:00 31d222b4-11e0-434b-b5ae-088119c51189 bccb3266-689d-4740-a039-c96594b4d916 5123451 eda2b2e2-34c5-11e1-b86c-0800200c9a66 5a270628-f593-4ff4-a44a-95660c76e182 ibn-Pers-48276 ibn-PersName-48276-3 55f90543-d631-42eb-8d47-d8d9266cbb26 7375609d-cfa6-45ce-a803-75de69abe21f 2016-06-22T24:00:00 Siakaa Abdulfatai ibn-Pers-48277 ibn-PersName-48277-3 55f90543-d631-42eb-8d47-d8d9266cbb26 7375609d-cfa6-45ce-a803-75de69abe21f 2016-06-22T24:00:00 Uzairu Adamu ibn-Pers-48278 ibn-PersName-48278-3 55f90543-d631-42eb-8d47-d8d9266cbb26 7375609d-cfa6-45ce-a803-75de69abe21f 2016-06-22T24:00:00 Idris Sulaiman ibn-Pers-48279 ibn-PersName-48279-3 55f90543-d631-42eb-8d47-d8d9266cbb26 7375609d-cfa6-45ce-a803-75de69abe21f 2016-06-22T24:00:00 Abba Hamza 5123451 CrossRef DOI prefix service The service of issuing DOI prefixes to publishers persistent identifier; Digital Object Identifier