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Volume 1 Issue 3
Volume & Issue: Volume 1 Issue 3

A Density Functional Theoretic Studies (DFT) On Tetrakis (trifluoromethy1)-1, 4-diphosphabenzene System
  Volume 1,Issue 3

Author :

Shahriar Ghammamy - Elnaz Tahavory


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.


Keywords :

Tetrakis (trifluoromethy1) -1, 4 -diphosphabenzene - Electronic structure - Calculations - Vibrational analysis - B3LYP level

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