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Comparison of Thermodynamic, Kinetic Forces for Three NADH Analogues to Release Hydride Ion or Hydrogen Atom in Acetonitrile
Author(s) -
Fu YanHua,
Shen GuangBin,
Wang Kai,
Zhu XiaoQing
Publication year - 2021
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.202102048
Subject(s) - hydride , chemistry , hydrogen atom , kinetic energy , dissociation (chemistry) , hydrogen , acetonitrile , ion , activation energy , atom (system on chip) , kinetics , thermodynamics , computational chemistry , inorganic chemistry , photochemistry , organic chemistry , alkyl , physics , quantum mechanics , computer science , embedded system
In this work, the thermodynamic and kinetic forces of three NADH analogues as BNAH, HEH 2 , and AcrH 2 , to release hydride ion or hydrogen atom in acetonitrile in chemical reactions were discussed and researched, which was important for chemists to understand the real capacity of hydride‐donating, hydrogen‐atom‐donating of these three compounds. By comparing the bond dissociation free energy [Δ G o (XL)], self‐exchange reaction activation energy [Δ G ≠ XL/X ], and thermo‐kinetic parameter [Δ G ≠ °(XL)] of these three compounds to release hydride ion or hydrogen atom, it's easy to find that reactions that thermodynamically favorable were not necessarily kinetically favorable. Therefore, it's unreasonable to judge the hydride‐donating ability or hydrogen‐atom‐donating ability of a compound only by its thermodynamic parameter or kinetic parameter. In addition, with these thermodynamic and kinetic parameters, we are better able to select suitable compound as model of NADH which based on different requirement in reactions.