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Volume 8, Issue 2 (Suppl)
Chem Sci J 2017
ISSN: 2150-3494 CSJ, an open access journal
Euro Chemistry 2017
May 11-13, 2017
May 11-13, 2017 Barcelona, Spain
4
th
European Chemistry Congress
First principles study on the reaction mechanisms of hydrolysis reaction of PCl
3
and POCl
3
Hyunwook Jung
Yonsei University, Korea
L
ethal accidents caused by explosive reactions of toxic chemicals should be prevented and once happened, fast and safe control is
of importance. An accurate understanding of thermodynamic properties and kinetic rates is the first step toward accomplishing
the purpose Using first principles density functional theory (DFT) and ab-initio molecular dynamic (AIMD) simulations we study
hydrolysis reactions of two archetype chemicals, PCl
3
and POCl
3
, to unveil potential energy surface over reaction cooardinates. By
calculating the intermediates and Gibbs free energy diagrams reaction mechanism and activation barriers. Our results indicate that
H
2
O molecules nearby the chemical species play a key role in catalyzing the hydrolysis reaction as a proton donor or acceptor. The
catalytic mechnisms is explained as more water molecules attach the charge separation at the transition state is enhanced, leading
to higher polarity and stabilization via hydrogen bonding network. It could dramatically reduce the activation energy of reactant
complex. The effect is, however, mitigated by disordering entropic effect resulting in only slight reduction of activation energy upon
increasing H
2
O molecules. It is noteworthy that PCl
3
react with H
2
O molecule by interplay of the proton transfer and dissociation
of chlorine, while POCl
3
first forms a six-coordinated complex and then, quickly decomposes to HCl. Reaction rate constants are
calculated from calculated activation energy using a transition state theory.
Biography
Hyunwook Jung has completed his BS at Department of Chemical & Biomolecular Engieering in Yonsei University. After serving as marine for two years he joined
graduate program of Yonsei University. He was invited to the 10th International Conference on Computational Physics (ICCP10) held at Macao in China, January,
2017.
jungsdao@gmail.comHyunwook Jung, Chem Sci J 2017, 8:2(Suppl)
http://dx.doi.org/10.4172/2150-3494-C1-008