Calculations of 13C nuclear shieldings for low-energy isomers of C36H2x (x = 2, 3) suggest that it should be possible to use experimental 13C shifts, when these become available, to distinguish the isomeric form of the underlying fullerene cage and, in the case of isomers based on the six-fold symmetrical cylindrical fullerene cage 36:15, the degree of polar hydrogenation.
Bibliographical noteFunding Information:
The work is a part of Project 20-63496.00 of the Swiss National Science Foundation.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry