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Theoretical study on tetrazole and its derivatives (3) MP2 and thermodynamic calculations of amino derivatives of tetrazole

✍ Scribed by Zhao-Xu Chen; He-Ming Xiao; Bao-Hua Gao


Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
639 KB
Volume
17
Category
Article
ISSN
0256-7660

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## Abstract __The structures and relative stabilities of the complexes between Cu__^__2+__^ __and uracil, 2‐thiouracil, 4‐thiouracil, and 2,4‐dithiouracil were investigated by B3LYP/6‐311+G(2df,2p)//B3LYP/6‐31G\* DFT calculations. In those systems in which both types of basic centers, that is, a ca