Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5395021 | Computational and Theoretical Chemistry | 2011 | 7 Pages |
Abstract
⺠The GIAO-PBE/3ζ method reproduces the 13C NMR chemical shifts of sp2-fullerene atoms. ⺠This method overestimates some δ(13C) values on 10 ppm of sp2-fullerene carbons. ⺠GIAO method well reproduces the 13C NMR chemical shifts of C60H2, C61H2 and C59N.
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Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Arthur R. Tulyabaev, Leonard M. Khalilov,