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    STUDIA CHEMIA - Issue no. 2%20(Tom%20I%20 / 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.
 
       
         
  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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