0000000000231081

AUTHOR

Juan C. Garro

showing 3 related works from this author

Theoretical study on hydration of two particular diazanaphthalenes

2005

Abstract Cinnoline (1) and Phthalazine (2), diazanaphthalenes involved in certain biological reactions, have been studied computational with the purpose of comparing their protonation and covalent hydration mechanisms. Geometry optimizations of neutral, mono- and di-protonated cations and hydrated products were performed at HF, DFT/B3LYP levels of theory using 6-311G* basis set and single points energies were calculated at the MP2 level of theory using the same basis set. In agreement with experimental results, calculations predict a two-step mechanism resulting in a hydrated cation in which the OH of the water is located depending on the position of both nitrogen in the diazanaphthalene mo…

DiazanaphthaleneProtonationCondensed Matter PhysicsEnergy minimizationBiochemistrychemistry.chemical_compoundchemistryComputational chemistryCovalent bondMoleculePhysical and Theoretical ChemistryPhthalazineCinnolineBasis setJournal of Molecular Structure: THEOCHEM
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Theoretical study of a hydration mechanism in an enaminone pro-drug prototype

2003

Enaminones may act as pro-drugs releasing via proton-catalyzed hydrolysis a primary amine, which may be an actual drug. A hydration mechanism of prototype enaminone (2-propenal-3-amine) has been subjected to quantum chemical studies. All involved compounds were investigated in a search for the most likely reactive form. Results revealed that the proposed reaction pathway is thermodynamically possible.

Quantum chemicalHydrolysisPrimary (chemistry)ChemistryComputational chemistryAb initio computationsAmine gas treatingPhysical and Theoretical ChemistryProdrugCondensed Matter PhysicsBiochemistryMechanism (sociology)Journal of Molecular Structure: THEOCHEM
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Theoretical study on hydration of symmetrically different diazanaphthalenes

2005

Abstract Quinazoline (symmetrical) and quinoxaline (unsymmetrical), diazanaphthalenes involved in certain biological reactions, have been studied computational with the purpose of comparing their protonation and covalent hydration mechanisms. Geometry optimizations of neutral, mono and diprotonated cations and hydrated products have been carried out at three levels of theory. Geometry optimizations were performed at HF, DFT/B3LYP levels of theory using 6-311G* basis set and single point energies were calculated at the MP2 level of theory using the same basis set. In agreement with experimental results, calculations predict a two steps mechanism resulting in a hydrated cation in which the OH…

ChemistryDiazanaphthaleneProtonationCondensed Matter PhysicsEnergy minimizationBiochemistrychemistry.chemical_compoundQuinoxalineCovalent bondComputational chemistryQuinazolineMoleculePhysical and Theoretical ChemistryBasis setJournal of Molecular Structure: THEOCHEM
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