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- W2354973236 abstract "Objective: To study the changes of conformations and properties for the most stable conformation DA1 of dopamine(DA) in gas,cyclohexane,and water phases.Methods: Different initial conformations of DA were optimized fully at the B3LYP/6-311++G(2d,p) level.The dihedral angleφ(C4-C9-C10-N11) in DA1 was varied at 5 °step size increased in 0～360 °range to study the conformation and properties with the polarizable continuum model(PCM).TD-B3LYP/6-311++G(2d,p) were used to obtain UV-Vis absorption spectra,and calculated 1H,13C-NMR at the OPBE/6-311++G(2d,p)//B3LYP/6-311++G(2d,p) level.Results: The lowest energy conformer wasφ=180 °in three phases.As 0 °≤φ≤60 °,the rotation energy barrier of DA1 in water phase was the highest,but as 60 °≤φ≤120 °was the lowest.In the different solvents,the potential energy curves of DA1 conformational isomerization could be fitted fairly well by sine function.With the increase of solvent polarity,the bond length of O-H,N-H and C-N elongated slightly.The UV-Vis spectra of DA1 in water was the most changeful,however,its the maximum peak in gas corresponding to HOMO to LUMO+1 electron transition.1H-NMR chemical shift values increased when solvent polarity raised,while 13C-NMR chemical shift values reversed.Conclusion: The energy barrier of the conformational isomerization of DA1 is affected by solvent polarity.With the increase ofφ,the conformations and properties of DA1 present somewhat regular pattern." @default.
- W2354973236 created "2016-06-24" @default.
- W2354973236 creator A5048697694 @default.
- W2354973236 date "2013-01-01" @default.
- W2354973236 modified "2023-09-26" @default.
- W2354973236 title "Density functional theory study on the conformations and properties of dopamine" @default.
- W2354973236 hasPublicationYear "2013" @default.
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