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The spectroscopic, NMR analysis of 2-Dicyanovinyl-5-(4-methoxyphenyl)thiophene by density functional method

✍ Scribed by Li, Xiao-Hong; Zhang, Xian-Zhou


Book ID
120161405
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
595 KB
Volume
105
Category
Article
ISSN
1386-1425

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The g tensor components of the 4,5-dihydro-1,3,2-dithiazolyl (H2DTAβ€’) radical, which is a basic building block for molecular magnets and spintronic devices, is calculated by the coupled-perturbed Kohn-Sham (CPKS) hybrid density functional (HDF) and multireference configuration interaction-sum over s