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Theoretical studies on the properties of uracil and its dimer upon thioketo substitution

✍ Scribed by Weihua Wang; Nana Wang; Ping Li; Yuxiang Bu; Xiaoyan Xie; Rui Song

Publisher
Springer
Year
2008
Tongue
English
Weight
629 KB
Volume
121
Category
Article
ISSN
1432-2234

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## Abstract The static (hyper)polarizabilities of the dimer and trimer with diffuse excess electrons, [Li^+^[calix[4]pyrrole]Li^βˆ’^]~n~, are firstly investigated by the DFT(B3LYP) method in detail. For the dimer and trimer, a Li atom inside each calix[4]pyrrole unit is ionized to form a diffuse exce