Volume 75, Number 2, July 2006
|Page(s)||254 - 259|
|Section||Atomic and molecular physics|
|Published online||14 June 2006|
Thermodynamic and kinetic properties of the formation reactions of the donor-acceptor complexes
School of Chemistry and Materials Science, Yantai Normal University Yantai 264025, PRC
2 School of Materials Science and Engineering, Nanjing University of Technology Nanjing 210009, PRC
3 State Key Laboratory of Coordination Chemistry, Nanjing University Nanjing 210093, PRC
Corresponding author: email@example.com
Accepted: 24 May 2006
The optimized geometries, complexation energies, and transferred charges, etc. of the donor-acceptor complexes have been studied 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 research results show that HBPY is more stable than the corresponding , and Cl (or SH) substitution on phosphorus results in decreasing the stability of the complexes. The general statistical thermodynamics and Eyring transition state theory with Wigner correction were used to examine the thermodynamic and kinetic properties of these donor-acceptor complexes formation reactions. It is concluded that within the temperature range 200–, the formation of HBPY is thermodynamically favored over that of the corresponding HAlPY especially at low temperature, and is kinetically favored over that of the relevant especially at high temperature.
PACS: 31.15.Ew – Density-functional theory / 82.20.-w – Chemical kinetics and dynamics / 82.60.-s – Chemical thermodynamics
© EDP Sciences, 2006
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