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Comparative vibrational spectroscopic study of 1,3-diacetylbenzene and 2,6-diacetylpyridine aided with density functional calculation

✍ Scribed by Pinaky Sett; Subrato Chattopadhyay; Prabal Kumar Mallick


Book ID
108298509
Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
811 KB
Volume
49
Category
Article
ISSN
0924-2031

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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