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    STUDIA CHEMIA - Issue no. 4 / 2014  
         
  Article:   THEORETICAL STUDY ON NITROGEN TRIFLUORIDE AND ITS ADDUCT WITH BF3.

Authors:  . 		 
       
         
  Abstract:  The molecular and crystal structure of the adduct NF3•BF3 has been studied using complete basis set method (CBS-4M). It shows that the adduct exists in the form of complex but not ionic, the heat of formation of the gas and condensed phase of the adduct are -1266.09 and -1276.37 kJ•mol-1 respectively, which denotes it is stable under atmospheric conditions. The crystal form tends to crystalline in P21/c space group. The large calculated band gap (ΔEg) of the crystal proves it is stable, which is consistent with the conclusion from gas phase. The conduction band (LUCO) is mainly contributed from the p state of N atom and valence band (HOCO) from the p state of F atom. 

Keywords: molecular, crystal, structure, property, theoretical study
 
         
     
         
         
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