Thermodynamic and kinetic properties of the formation reactions of the donor-acceptor complexes HXPY (X=Al, B; Y=H, Cl, SH)

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Published 14 June 2006 2006 EDP Sciences
, , Citation Ping Yin et al 2006 EPL 75 254 DOI 10.1209/epl/i2006-10098-4

0295-5075/75/2/254

Abstract

The optimized geometries, complexation energies, and transferred charges, etc. of the donor-acceptor complexes HXPY (X=Al, B; Y=H, Cl, SH) 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 HAlPY (Y=H, Cl, SH), 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 200–800 K, 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 HAlPY (Y= H, Cl, SH) especially at high temperature.

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10.1209/epl/i2006-10098-4