DFT-PCM Study on Structures of Phthalazinone Tautomers
Publish place: Chemical Methodologies، Vol: 4، Issue: 5
Publish Year: 1399
Type: Journal paper
Language: English
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JR_CHM-4-5_005
Index date: 22 July 2020
DFT-PCM Study on Structures of Phthalazinone Tautomers abstract
In this research study, relative stability of all the tautomers of phthalazinone ring in the gas phase and the solvent effect on the tautomeric equilibrium were evaluated using the density functional theory-polarizable continuum model at the B3LYP/6-311++G(d,p) basis set. In addition, variation of the dipole moments in the gas phase and solution, the specific solvent effect on the transition state of proton transfer assisted by a water molecule and the NBO calculated charges on the atoms were investigated. The water-assisted tautomerization with one molecule revealed that, the free energy activation barrier was reduced compared to those for the uncatalyzed systems. In the all the tautomers of phthalazinone rings, when going from gas phase to more polar solvents, the net charges on the O atoms slightly increased.
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DFT-PCM Study on Structures of Phthalazinone Tautomers authors
Mohammad Ali Bodaghifard
Department of Chemistry, Faculty of science, Arak University, Arak ۳۸۱۵۶-۸-۸۳۴۹, Iran
Sajad Asadbegi
Department of Chemistry, Faculty of science, Arak University, Arak ۳۸۱۵۶-۸-۸۳۴۹, Iran
Mahdia Hamidinasab
Department of Chemistry, Faculty of science, Arak University, Arak ۳۸۱۵۶-۸-۸۳۴۹, Iran.
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