研究目的
To analyze the distributed polarizability of fullerene [2+1]-adducts C60Xn (n = 1 and 2) with symmetric addends X = CH2 and O, focusing on the effects of positional isomerism and the contributions from the fullerene core and addends.
研究成果
The distributed polarizability model reveals that regioisomeric fullerene adducts have nearly equal mean polarizabilities, but contributions from the fullerene core decrease with the number of addends and interaddend distance, while addend contributions increase. This provides a fresh view on isomerism effects, highlighting the subadditive nature of polarizability in fullerene derivatives and suggesting implications for reactivity and material properties. Future studies should explore these dependencies further.
研究不足
The additive scheme for polarizability has limitations as it assumes equal increments for all addends, which is not strictly correct due to differences in bond types and positions in fullerene adducts. The study is computational and lacks experimental validation; experimental techniques cannot measure fragment polarizabilities directly. The analysis is limited to symmetric addends (CH2 and O) and n up to 2, with potential complexities for higher n.
1：Experimental Design and Method Selection:
The study used density functional theory (DFT) with the TPSS/TZVP method to compute polarizabilities. The distributed polarizability model was applied, utilizing Hirshfeld analysis of electronic density and numerical differentiation of dipole moments under external electric fields.
2：Sample Selection and Data Sources:
The samples included C60, C60CH2, C60O, and their regioisomeric bisadducts C60(CH2)2 and C60O2. Structures were optimized using DFT, ensuring they correspond to energy minima with no imaginary frequencies.
3：Structures were optimized using DFT, ensuring they correspond to energy minima with no imaginary frequencies.
List of Experimental Equipment and Materials:
3. List of Experimental Equipment and Materials: Computational software GAUSSIAN 09 Rev. D3.01 was used for all calculations. No physical equipment or materials were mentioned.
4：01 was used for all calculations. No physical equipment or materials were mentioned.
Experimental Procedures and Operational Workflow:
4. Experimental Procedures and Operational Workflow: Structures were optimized via DFT. Polarizability calculations involved analytical computation of mean polarizabilities and numerical differentiation with applied electric fields (Fγ = -0.001 a.u. along axes x, y, z) to derive atomic contributions using Hirshfeld charges and coordinates.
5：001 a.u. along axes x, y, z) to derive atomic contributions using Hirshfeld charges and coordinates.
Data Analysis Methods:
5. Data Analysis Methods: Data were analyzed to compute contributions from fullerene core and addends, with correlations examined between interaddend distances and polarizability contributions using linear relationships.
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