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RESEARCH PRODUCT

Theoretical study on hydration of two particular diazanaphthalenes

Carlos A. PonceGraciela N. ZamarbideCésar A. SpedalettiJuan C. GarroFrancisco Tomas VertMario R. Estrada

subject

DiazanaphthaleneProtonationCondensed Matter PhysicsEnergy minimizationBiochemistrychemistry.chemical_compoundchemistryComputational chemistryCovalent bondMoleculePhysical and Theoretical ChemistryPhthalazineCinnolineBasis set

description

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 molecule.

yearjournalcountryeditionlanguage
2005-05-01Journal of Molecular Structure: THEOCHEM
https://doi.org/10.1016/j.theochem.2004.12.042