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What are the differences between Hantzsch ester and H 2 as two‐hydrogen‐atom donors in acetonitrile on the thermodynamics of elementary steps?
Author(s) -
Yuan Lin,
Shen GuangBin,
Fu YanHua,
Zhu XiaoQing
Publication year - 2017
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.3599
Subject(s) - chemistry , acetonitrile , hydrogen , hydrogen atom , ion , atom (system on chip) , computational chemistry , thermodynamics , organic chemistry , group (periodic table) , physics , computer science , embedded system
Thermodynamic driving forces of eight possible elementary steps for Hantzsch ester and six possible elementary steps for H 2 to release two hydrogen atoms (2H • ) or ions (H − and H + ) in acetonitrile were examined using experimental method or the available related thermodynamic data for the first time, which can facilitate chemists to choose a suitable reducing agent between Hantzsch ester and H 2 to reduce a given organic unsaturated compound in acetonitrile and make a rational diagnosis on the detailed reaction mechanisms. The focus of this paper is to compare the differences between Hantzsch ester and H 2 to release two hydrogen atoms (or ions) on the thermodynamics of elementary steps in acetonitrile. Copyright © 2016 John Wiley & Sons, Ltd.