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The STUDIA UNIVERSITATIS BABEŞ-BOLYAI issue article summary The summary of the selected article appears at the bottom of the page. In order to get back to the contents of the issue this article belongs to you have to access the link from the title. In order to see all the articles of the archive which have as author/co-author one of the authors mentioned below, you have to access the link from the author's name. |
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STUDIA CHEMIA - Issue no. 2 (Tom I / 2010 | |||||||
Article: |
GEOMETRY OPTIMIZATION AND COMPARATIVE DFT STUDY OF (DIETHYLENETRIAMINE)BIS(THEOPHYLLINATO)ZINC(II) DIHYDRATE. Authors: BÉLA MIHÁLY, ATTILA-ZSOLT KUN, EDIT FORIZS, ADRIAN PATRUT, IOAN SILAGHI-DUMITRESCU. |
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Abstract: The paper reports on the molecular modelling of [Zn(th)2(dien)] · 2H2O, which serves as the model compound for assessing metal-nucleobase interactions. The X-ray crystallographic data was completed by ab initio density functional theory. Structural parameters of the complex were investigated by using different methods: the unrestricted Becke three-parameter hybrid exchange functional, combined with the Lee–Yang–Parr correlation functional (B3LYP), the 6‑311G(d,p), LANL2DZ, CRENBL, and DZVP basis sets applied for geometry optimizations.
Keywords: DFT, diethylenetriamine, theophylline, mixed ligand complexes, molecular modelling |
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