142
M. M. Kabanda and K. P. Otukile
45. Kabanda MM, Tran VT, Seema KM, Serobatse KRN, Tsiepe TJ, Tran QT, Ebenso EE
(2015) Conformational, electronic and antioxidant properties of lucidone, linderone and
methyllinderone: DFT, QTAIM and NBO studies. Mol Phys 113:683–697
46. Kabanda MM, Tran VT, Tran QT, Ebenso EE (1046) A computational study of pyrazinamide:
tautomerism, acid–base properties, micro-solvation effects and acid hydrolysis mechanism.
Comp Theor Chem 1046: 30–41
47. Kolandaivel P, Nirmala VJ (2004) Study of proper and improper hydrogen bonding using
Bader’s atoms in molecules (AIM) theory and NBO analysis. Mol Struct 694:33–38
48. D’Cunha C, Morozov AN, Chatfield DC (2013) Theoretical study of HOCl-catalyzed keto–
enol tautomerization of β-cyclopentanedione in an explicit water environment. J Phys Chem
A 117:8437–8448
49. Otukile KP, Kabanda MM (2019) A DFT mechanistic and kinetic study on the reaction of
phloroglucinol with OH in different media: hydrogen atom transfer versus oxidation. J Theor
Comput Chem 18:1950017
50. Otukile KP, Kabanda MM (2019) A DFT mechanistic, thermodynamic and kinetic study on
the reaction of 1, 3, 5-trihydroxybenzene and 2, 4, 6-trihydroxyacetophenone with •OOH in
different media. J Theor Comput Chem 18:1950023
51. Otukile KP, Mammino L, Kabanda MM (2018) A Theoretical study on the degradation of
2-mercaptobenzothiazole and 2-mercaptobenzimidazole by _OH in vacuo and aqueous media.
Comp Theor Chem 1125:112–127
52. Kabanda MM, Serobatse KRN (2018) A DFT study on the addition and abstraction reactions
of thiourea with hydroxyl radical. J Sulfur Chem 39:23–46
53. Serobatse KRN, Kabanda MM (2017) An appraisal of the hydrogen atom transfer mechanism
for the reaction between thiourea derivatives and OH radical: a case-study of dimethylthiourea
and diethylthiourea. Comp Theor Chem 1101:83–95
M. M. Kabanda and K. P. Otukile
45. Kabanda MM, Tran VT, Seema KM, Serobatse KRN, Tsiepe TJ, Tran QT, Ebenso EE
(2015) Conformational, electronic and antioxidant properties of lucidone, linderone and
methyllinderone: DFT, QTAIM and NBO studies. Mol Phys 113:683–697
46. Kabanda MM, Tran VT, Tran QT, Ebenso EE (1046) A computational study of pyrazinamide:
tautomerism, acid–base properties, micro-solvation effects and acid hydrolysis mechanism.
Comp Theor Chem 1046: 30–41
47. Kolandaivel P, Nirmala VJ (2004) Study of proper and improper hydrogen bonding using
Bader’s atoms in molecules (AIM) theory and NBO analysis. Mol Struct 694:33–38
48. D’Cunha C, Morozov AN, Chatfield DC (2013) Theoretical study of HOCl-catalyzed keto–
enol tautomerization of β-cyclopentanedione in an explicit water environment. J Phys Chem
A 117:8437–8448
49. Otukile KP, Kabanda MM (2019) A DFT mechanistic and kinetic study on the reaction of
phloroglucinol with OH in different media: hydrogen atom transfer versus oxidation. J Theor
Comput Chem 18:1950017
50. Otukile KP, Kabanda MM (2019) A DFT mechanistic, thermodynamic and kinetic study on
the reaction of 1, 3, 5-trihydroxybenzene and 2, 4, 6-trihydroxyacetophenone with •OOH in
different media. J Theor Comput Chem 18:1950023
51. Otukile KP, Mammino L, Kabanda MM (2018) A Theoretical study on the degradation of
2-mercaptobenzothiazole and 2-mercaptobenzimidazole by _OH in vacuo and aqueous media.
Comp Theor Chem 1125:112–127
52. Kabanda MM, Serobatse KRN (2018) A DFT study on the addition and abstraction reactions
of thiourea with hydroxyl radical. J Sulfur Chem 39:23–46
53. Serobatse KRN, Kabanda MM (2017) An appraisal of the hydrogen atom transfer mechanism
for the reaction between thiourea derivatives and OH radical: a case-study of dimethylthiourea
and diethylthiourea. Comp Theor Chem 1101:83–95