Conformational Analysis of [60]PCBM from DFT Simulations of Electronic Energies, Bond Strain and the <sup>13</sup>C NMR Spectrum: Input Geometry Determination and Ester Bond Rotation Dynamics
With the aim of determining the best input geometry for DFT calculations of [60]PCBM, the geometry of 24 chemically possible [60]PCBM conformers were optimised and their electronic energies and average bond strains were determined. A DFT analysis of the relevant dihedral angles provided insights int...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-09-01
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| Series: | C |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2311-5629/7/3/66 |