CONFORMATION ANALYSIS OF THE COMPOUND C7H8Br4 AND OPTIMIZATION BY QUANTUM MECHANICAL METHODS, COMPARING THE ELECTRONIC AND STRUCTURAL PARAMETERS OBTAINED WITH THE RESULTS OF X-RAY STRUCTURE ANALYSIS

Authors : İsmail ÇELİK, Mehmet AKKURT, Semra İDE, Ahmet TUTAR, Osman ÇAKMAK

Pages : 27-35

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Publication Date : 2010-08-09

Article Type : Other Papers

Abstract :Normal 0 21 false false false TR X-NONE X-NONE In this study, the geometry of the compound whose structure was determined by X-ray single crystal diffraction was optimized by the molecular and quantum mechanical methods. The electronic and structural parameters obtained were compared with the experimental results.  Key words: Conformation analysis, exo,endo,exo,exo-2,3,5,6- tetrabromonorbornane, electronic and structural parameters  
Keywords : Conformation analysis, exo, endo, exo, exo 2, 3, 5, 6 tetrabromonorbornane, electronic and structural parameters