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A study of dynamic behavior of transition metal complexes with fullerene C60 using density function theory

✍ Scribed by Oprunenko, Yuri F.; Gloriozov, Igor P.


Book ID
122787972
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
765 KB
Volume
732
Category
Article
ISSN
0022-328X

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## Abstract High‐quality DFT calculations are employed to estimate the arene exchange energies for reactions of general formula: For C~60~ and C~70~ complexes of Cr(CO)~3~, full geometry optimizations at the DFT level using moderately large basis sets were performed, while for the other systems a