Search results for "Diazanaphthalene"

showing 4 items of 4 documents

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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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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CCDC 169924: Experimental Crystal Structure Determination

2001

Related Article: B.Abouhamza, M.Ait Ali, S.Allaoud, O.Blacque, B.Frange, A.Karim|2001|Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.|57|796|doi:10.1107/S0108270101006187

Space GroupCrystallographycis-(eta^6^-7-chloro-3-(3-chloro-2-methylphenyl)-248-trimethyl-1234-tetrahydro-24-dibora-13-diazanaphthalene)-tricarbonyl-chromium(0)Crystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 169925: Experimental Crystal Structure Determination

2001

Related Article: B.Abouhamza, M.Ait Ali, S.Allaoud, O.Blacque, B.Frange, A.Karim|2001|Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.|57|796|doi:10.1107/S0108270101006187

trans-(eta^6^-7-chloro-3-(3-chloro-2-methylphenyl)-248-trimethyl-1234-tetrahydro-24-dibora-13-diazanaphthalene)-tricarbonyl-chromium(0)Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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