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

İsmail ÇELİK, Mehmet AKKURT, Semra İDE, Ahmet TUTAR, Osman ÇAKMAK
1.602 311

Abstract


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

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