Structures and stabilities of the donor–acceptor complexes HXPY (X=Al, B; Y=H, F, OH)

Abstract

The optimized geometries, complexation energies, etc. of HXPY (X = Al, B; Y = H, F, OH) donor–acceptor complexes have been investigated at the B3LYP/6-311+G(d,p), MP2/6-311+G(d,p) and/or CCSD(T)/6-311+G(d,p) levels. The results show that HBPY (Y = H, F, OH) is more stable than the corresponding HAlPY (Y = H, F, OH), F (or OH) substitution on phosphorus results in decreasing complex stability, and the stronger the electron-attracting nature of the substitution atom, the more stable the complex. Moreover, the thermodynamic and kinetic properties of the formation reaction of these donor–acceptor complexes were also examined within the temperature range 200–800 K using the general statistical thermodynamics and Eyring transition state theory with Wigner correction. It is concluded that the formation of HBPY is thermodynamically favoured over that of the corresponding HAlPY, especially at low temperature, and is kinetically favoured over that of the relevant HAlPY (Y = H, F, OH), especially at high temperature.

Keywords:

• Donor–acceptor complexes HXPY (X = Al, B; Y = H, F, OH)
• Structures
• Stabilities
• Thermodynamic properties
• Kinetic properties

Acknowledgements

We greatly appreciate the financial support provided by the Young Scientists Foundation of Yantai Normal University and the help given by the Yantai Normal University Dawning HPC Center. We also thank Professor Xin-Quan Xin and Professor Guan-Zhi Ju of Nanjing University for their valuable comments.