Strength of pnicogen bond in Triazine –(H2PX)n (X= F,Cl , n= 1-3) complexes: A M06-2X study

In this study, the strength of P⋯N pnicogen bond was investigated in Triazine- (H2PX)n (x= F , Cl , n= 1-3) complexesby quantum chemical calculation. All the structures were optimized at M062X/6-311++G(d,p) level of theory. In orderto explain the characteristics of the interaction and more description of the geometrical changes and bondingparameters in the understudy complexes, different population analyses were carried out. The energy analysis indicatesthat binding energy increases when the numbers of the monomers increases. Furthermore, the areas with positive andnegative electrostatic potentials were determined by using the molecular electrostatic potential (MEP). According tothese results, the stronger P‧‧‧N pnicogen bond leads to an increase in the electrostatic potential.

Keywords:

Pnicogen bonding , Triazine complexes , MEP , DFT method , H2PX (X= F , Cl)