Can I read Theoretical Study on Molecular Structures, Intramolecular Proton Transfer Reaction, and Solvent Effects of 1-Phenyl-3-methyl-4-(6-hydro-4-amino-5-sulfo-2,3-pyrazine)-pyrazole-5-one on EtoBox?

Theoretical Study on Molecular Structures, Intramolecular Proton Transfer Reaction, and Solvent Effects of 1-Phenyl-3-methyl-4-(6-hydro-4-amino-5-sulfo-2,3-pyrazine)-pyrazole-5-one by He Lin; Dong-ling Wu; Lang Liu; Dian-zeng Jia is a Chemistry article available to read on EtoBox.

What is Theoretical Study on Molecular Structures, Intramolecular Proton Transfer Reaction, and Solvent Effects of 1-Phenyl-3-methyl-4-(6-hydro-4-amino-5-sulfo-2,3-pyrazine)-pyrazole-5-one about?

The molecular structures and intramolecular proton transfer reaction of 1-phenyl-3-methyl-4-(6-hydro-4-amino-5-sulfo-2,3-pyrazine)-pyrazole-5-one have been investigated with both ab initio method and the density functional theory. The solvent effects are simulated using the self-consistent reaction field (SCRF) method within the framework of the polarizable continuum model (PCM). The results show that the computed geometrical parameters at the B3LYP levels are in better agreement with experimental values than those at the RHF levels, and the choice of functional in DFT plays an important role in describing the title compound. It is found that strong hydrogen bonds (O-HAEAEAEN and OAEAEAEH-N) exist in the title compound, and in the proton transfer process, the O-H bond is broken while the N-H bond is formed. In addition, the order of stability of the isomers remains the same in different solvents, while the barrier height of the proton transfer reaction and dipole moments for the title compound grow with the increase of the solvent polarity. Eventually, the NBO analysis shows that the strength of the hydrogen bond reduces with the increase of the solvent polarity.

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Author

He Lin; Dong-ling Wu; Lang Liu; Dian-zeng Jia

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0166-1280)

Published

2008

Language

EN

Field

Chemistry (Physical Sciences)