alexa First Principles Study On The Reaction Mechanisms Of Hydrolysis Reaction Of PCl3 And POCl3
ISSN: 2150-3494

Chemical Sciences Journal
Open Access

OMICS International organises 3000+ Global Conferenceseries Events every year across USA, Europe & Asia with support from 1000 more scientific Societies and Publishes 700+ Open Access Journals which contains over 50000 eminent personalities, reputed scientists as editorial board members.

Open Access Journals gaining more Readers and Citations

700 Journals and 15,000,000 Readers Each Journal is getting 25,000+ Readers

This Readership is 10 times more when compared to other Subscription Journals (Source: Google Analytics)

Share This Page

Additional Info

Loading Please wait..

4th European Chemistry Congress
May 11-13, 2017 Barcelona, Spain

Hyunwook Jung
Yonsei University, Korea
ScientificTracks Abstracts: Chem Sci J
DOI: 10.4172/2150-3494-C1-008
Lethal 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, PCl3 and POCl3, 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 H2O 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 H2O molecules. It is noteworthy that PCl3 react with H2O molecule by interplay of the proton transfer and dissociation of chlorine, while POCl3 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.

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.


image PDF   |   image HTML

Relevant Topics

Peer Reviewed Journals
Make the best use of Scientific Research and information from our 700 + peer reviewed, Open Access Journals
International Conferences 2017-18
Meet Inspiring Speakers and Experts at our 3000+ Global Annual Meetings

Contact Us

Agri, Food, Aqua and Veterinary Science Journals

Dr. Krish

1-702-714-7001 Extn: 9040

Clinical and Biochemistry Journals

Datta A

1-702-714-7001Extn: 9037

Business & Management Journals


1-702-714-7001Extn: 9042

Chemical Engineering and Chemistry Journals

Gabriel Shaw

1-702-714-7001 Extn: 9040

Earth & Environmental Sciences

Katie Wilson

1-702-714-7001Extn: 9042

Engineering Journals

James Franklin

1-702-714-7001Extn: 9042

General Science and Health care Journals

Andrea Jason

1-702-714-7001Extn: 9043

Genetics and Molecular Biology Journals

Anna Melissa

1-702-714-7001 Extn: 9006

Immunology & Microbiology Journals

David Gorantl

1-702-714-7001Extn: 9014

Informatics Journals

Stephanie Skinner

1-702-714-7001Extn: 9039

Material Sciences Journals

Rachle Green

1-702-714-7001Extn: 9039

Mathematics and Physics Journals

Jim Willison

1-702-714-7001 Extn: 9042

Medical Journals

Nimmi Anna

1-702-714-7001 Extn: 9038

Neuroscience & Psychology Journals

Nathan T

1-702-714-7001Extn: 9041

Pharmaceutical Sciences Journals

John Behannon

1-702-714-7001Extn: 9007

Social & Political Science Journals

Steve Harry

1-702-714-7001 Extn: 9042

© 2008-2017 OMICS International - Open Access Publisher. Best viewed in Mozilla Firefox | Google Chrome | Above IE 7.0 version