Reaction pathway and free energy barrier for urea elimination in aqueous solution

Min Yao; Xi Chen; Chang Guo Zhan

doi:10.1016/j.cplett.2015.02.048

Reaction pathway and free energy barrier for urea elimination in aqueous solution

Min Yao
, Xi Chen
, Chang Guo Zhan

Pharmaceutical Sciences

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

To accurately predict the free energy barrier for urea elimination in aqueous solution, we examined the reaction coordinates for the direct and water-assisted elimination pathways, and evaluated the corresponding free energy barriers by using the surface and volume polarization for electrostatics (SVPE) model-based first-principles electronic-structure calculations. Based on the computational results, the water-assisted elimination pathway is dominant for urea elimination in aqueous solution, and the corresponding free energy barrier is 25.3 kcal/mol. The free energy barrier of 25.3 kcal/mol predicted for the dominant reaction pathway of urea elimination in aqueous solution is in good agreement with available experimental kinetic data.

Original language	English
Pages (from-to)	143-146
Number of pages	4
Journal	Chemical Physics Letters
Volume	625
DOIs	https://doi.org/10.1016/j.cplett.2015.02.048
State	Published - Apr 1 2015

Bibliographical note

Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.

Funding

This work was supported in part by the NSF (grant CHE-1111761 to Zhan), the NIH (grants R01 DA035552, R01 DA032910, R01 DA013930 and R01 DA025100 to Zhan), and the National Natural Science Foundation of China (grant No. 21273089 ). Yao worked in Zhan's laboratory for this project at the University of Kentucky as an exchange graduate student supported by the China Scholarship Council. The authors also acknowledge the Computer Center at the University of Kentucky for supercomputing time on a Dell X-series Cluster with 384 nodes or 4768 processors.

Funders	Funder number
National Science Foundation (NSF)	CHE-1111761
National Institutes of Health (NIH)	R01 DA035552, R01 DA013930, R01 DA025100, R01 DA032910
University of Kentucky
National Natural Science Foundation of China (NSFC)	21273089
China Scholarship Council

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2015.02.048

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title = "Reaction pathway and free energy barrier for urea elimination in aqueous solution",

abstract = "To accurately predict the free energy barrier for urea elimination in aqueous solution, we examined the reaction coordinates for the direct and water-assisted elimination pathways, and evaluated the corresponding free energy barriers by using the surface and volume polarization for electrostatics (SVPE) model-based first-principles electronic-structure calculations. Based on the computational results, the water-assisted elimination pathway is dominant for urea elimination in aqueous solution, and the corresponding free energy barrier is 25.3 kcal/mol. The free energy barrier of 25.3 kcal/mol predicted for the dominant reaction pathway of urea elimination in aqueous solution is in good agreement with available experimental kinetic data.",

author = "Min Yao and Xi Chen and Zhan, \{Chang Guo\}",

year = "2015",

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doi = "10.1016/j.cplett.2015.02.048",

language = "English",

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T1 - Reaction pathway and free energy barrier for urea elimination in aqueous solution

AU - Yao, Min

AU - Chen, Xi

AU - Zhan, Chang Guo

PY - 2015/4/1

Y1 - 2015/4/1

N2 - To accurately predict the free energy barrier for urea elimination in aqueous solution, we examined the reaction coordinates for the direct and water-assisted elimination pathways, and evaluated the corresponding free energy barriers by using the surface and volume polarization for electrostatics (SVPE) model-based first-principles electronic-structure calculations. Based on the computational results, the water-assisted elimination pathway is dominant for urea elimination in aqueous solution, and the corresponding free energy barrier is 25.3 kcal/mol. The free energy barrier of 25.3 kcal/mol predicted for the dominant reaction pathway of urea elimination in aqueous solution is in good agreement with available experimental kinetic data.

AB - To accurately predict the free energy barrier for urea elimination in aqueous solution, we examined the reaction coordinates for the direct and water-assisted elimination pathways, and evaluated the corresponding free energy barriers by using the surface and volume polarization for electrostatics (SVPE) model-based first-principles electronic-structure calculations. Based on the computational results, the water-assisted elimination pathway is dominant for urea elimination in aqueous solution, and the corresponding free energy barrier is 25.3 kcal/mol. The free energy barrier of 25.3 kcal/mol predicted for the dominant reaction pathway of urea elimination in aqueous solution is in good agreement with available experimental kinetic data.

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SP - 143

EP - 146

JO - Chemical Physics Letters

JF - Chemical Physics Letters

ER -

Reaction pathway and free energy barrier for urea elimination in aqueous solution

Abstract

Bibliographical note

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