Thermodynamic and kinetic properties of the formation reactions of the donor-acceptor complexes

Ping Yin; Taoyu Zhou; Lingyan Kong; Yanzhi Sun; Ying Zhang; Xiaohui Xu

doi:10.1209/epl/i2006-10098-4

All issues

Volume 75 / No 2 (July 2006)

Europhys. Lett., 75 2 (2006) 254-259

Abstract

Issue		Europhys. Lett. Volume 75, Number 2, July 2006


Page(s)		254 - 259
Section		Atomic and molecular physics
DOI		https://doi.org/10.1209/epl/i2006-10098-4
Published online		14 June 2006

Europhys. Lett., 75 (2), pp. 254-259 (2006)

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

Ping Yin¹, Taoyu Zhou², Lingyan Kong³, Yanzhi Sun¹, Ying Zhang¹ and Xiaohui Xu¹

¹ 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: yinping426@163.com

Received: 20 February 2006
Accepted: 24 May 2006

Abstract

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

PACS: 31.15.Ew – Density-functional theory / 82.20.-w – Chemical kinetics and dynamics / 82.60.-s – Chemical thermodynamics

Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.

Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.

Initial download of the metrics may take a while.