Strength of pnicogen bond in Triazine –(H2PX)n (X= F,Cl , n= 1-3) complexes: A M06-2X study
سال انتشار: 1399
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 230
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شناسه ملی سند علمی:
CBGCONF07_121
تاریخ نمایه سازی: 22 آذر 1399
چکیده مقاله:
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.
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نویسندگان
Hossein Roohi
Department of Chemistry, Faculty of Science, University of Guilan, P.O. Box ۹۸۱۳۵-۶۷۴, Rasht, Iran
Sajjad Fallahdoust
Department of Chemistry, Faculty of Science, University of Guilan, P.O. Box ۹۸۱۳۵-۶۷۴, Rasht, Iran