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A Density Functional Theoretic Studies (DFT) On Tetrakis (trifluoromethy1)-1, 4-diphosphabenzene System
Journal: Canadian Journal of Basic and Applied Sciences (Vol.1, No. 3)Publication Date: 2013-10-01
Authors : Shahriar Ghammamy Elnaz Tahavory;
Page : 155-161
Keywords : Tetrakis (trifluoromethy1) - 1; 4- diphosphabenzene; Electronic structure; Calculations; Vibrational analysis; B3LYP level;
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Abstract
The optimized geometries and frequencies of the stationary point and the minimum-energy paths have been calculated on the Tetrakis (trifluoromethy1) - 1, 4-diphosphabenzene by using the DFT (B3LYP) methods with LANL2DZ basis sets. B3LYP/ LANL2DZ calculation results indicated both some selected bond length and bond angles values for the Tetrakis (trifluoromethy1) - 1, 4-diphosphabenzene. The group point of compound is C1.
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Last modified: 2013-12-27 15:16:33