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- W4224102697 abstract "Tautomerization of 2-(2-hydroxyphenyl)-1-azaazulene (2OHPhAZ) in the gas phase and ethanol has been studied using B3LYP, M06-2X, and ωB97XD density functional theory (DFT) with different basis sets. For more accurate data, energies were refined at CCSD(T)/6-311++G(2d,2p) in the gas phase. Nuclear magnetic resonance (NMR), aromaticity, Fukui functions, acidity, and basicity were also calculated and compared with experimental data. Time-dependent density functional theory (TDDFT)-solvation model based on density (TDDFT-SMD) calculations in acetonitrile have been utilized for the simulation of UV-vis electronic spectra. In addition, electronic structures of the investigated system have been discussed. The results reveal that the enol form (2OHPhAZ) is thermodynamically and kinetically stable relative to the keto tautomer (2OPhAZ) and different rotamers (2OHPhAZ-R1:R3) in the gas phase and ethanol. A comparison with the experiment illustrates a good agreement and supports the computational findings." @default.
- W4224102697 created "2022-04-19" @default.
- W4224102697 creator A5034117852 @default.
- W4224102697 creator A5048510685 @default.
- W4224102697 creator A5060018502 @default.
- W4224102697 creator A5070833512 @default.
- W4224102697 creator A5077725227 @default.
- W4224102697 creator A5087829626 @default.
- W4224102697 date "2022-04-15" @default.
- W4224102697 modified "2023-10-18" @default.
- W4224102697 title "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" @default.
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