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Structure of irradiated polytetrafluoroethylene according to DFT calculations of NMR chemical shifts

✍ Scribed by V. M. Buznik; S. P. Gabuda; S. G. Kozlova; L. N. Ignatieva

Book ID
106426928
Publisher
SP MAIK Nauka/Interperiodica
Year
2005
Tongue
English
Weight
90 KB
Volume
46
Category
Article
ISSN
0022-4766

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The (19)F NMR shieldings for 53 kinds of perfluoro compounds were calculated by the B3LYP-GIAO method using the 6-31G(d), 6-31+G(d), 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p), 6-311++G(d,p), 6-311G(2d,2p), 6-311++G(2d,2p), 6-311++G(2df,2p), 6-311++G(3d,2p), and 6-311++G(3df,2p) basis sets. The diffuse f