研究目的
To calculate theoretical Electron Paramagnetic Resonance (EPR) parameters of Succinimide, because experimental EPR parameters were found in literature but the theoretical values not found.
研究成果
The calculated hfccs of model radical (MR6) are in good agreement with the experimental counterparts, identifying MR6 as a radical produced from Succinimide. The calculated giso value of the MR6 is closer to the experimental giso value than that of other model radicals.
研究不足
The study is limited to theoretical calculations and comparisons with existing experimental data. The accuracy of the theoretical models depends on the chosen basis sets and functionals.
1：Experimental Design and Method Selection:
The conformational space of Succinimide was scanned with molecular mechanic calculations using Spartan 08 software. Geometry optimization calculation of conformer was performed by B3LYP functional with 6-311++G(d,p) basis set by using Gaussian03W program.
2：Sample Selection and Data Sources:
Eleven radicals were formed from one conformer of succinimide by removing an hydrogen atom or changing its location in the molecule.
3：List of Experimental Equipment and Materials:
Spartan 08 software, Gaussian03W program.
4：Experimental Procedures and Operational Workflow:
Geometry optimization calculations were performed for all model radicals. Hfccs and g-factors of model radicals were performed with NMR/GIAO method.
5：Data Analysis Methods:
Hfccs and g-factors of modelled radicals were found by B3LYP/TZVP level of DFT after accomplished geometry optimization calculations.
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