Chemistry Journal of Moldova

DFT (B3LYP) COMPUTATIONAL STUDY ON THE MECHANISMS OF FORMATION OF SOME SEMICARBAZONES

Author(s):

Abdulfatai Siaka, Adamu Uzairu, Sulaiman Idris, Hamza Abba


Field: Physical chemistry and chemical physics
Type: Research paper
Issue: 2016 Volume 11, no.1
Pages: 74-85
Keywords:

semicarbazone, kinetics, bi- and unimolecular step, transition step, spontaneity.


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Abstract (PDF)

DOI:
dx.doi.org/10.19261/cjm.2016.11(1).10

Graphical Abstract:
 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.




The article is Open Access by CC-BY 4.0 License

Cite this article as:
A. Siaka, A. Uzairu, S. Idris, H. Abba. DFT (B3LYP) Computational Study on The Mechanisms of Formation of Some Semicarbazones. Chemistry Journal of Moldova, 2016, 11(1), pp. 74-85. DOI: dx.doi.org/10.19261/cjm.2016.11(1).10

Article Source: DFT (B3LYP) Computational Study on The Mechanisms of Formation of Some Semicarbazones

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