Structures, Energetics, and Spectra of (NH) and (OH) Tautomers of 2-(2-Hydroxyphenyl)-1-azaazulene: A Density Functional Theory/Time-Dependent Density Functional Theory Study
Asmaa B. El-Meligy, Safinaz H. El‐Demerdash, Mohamed A. Abdel-Rahman, Mohamed A. M. Mahmoud, Tetsuya Taketsugu, Ahmed M. El‐Nahas
Abstract
) in the gas phase and ethanol. A comparison with the experiment illustrates a good agreement and supports the computational findings.
Topics & Concepts
Time-dependent density functional theoryTautomerDensity functional theoryChemistrySolvationComputational chemistryEnolAcetonitrileImplicit solvationPhysical chemistryMoleculeStereochemistryOrganic chemistryCatalysisChemical Reaction MechanismsStructural and Chemical Analysis of Organic and Inorganic CompoundsOrganic Chemistry Cycloaddition Reactions