Solid-State Catalytic Hydrogen/Deuterium Exchange in Mexidol

被引：3
|
作者：
Dadayan, A. K. [1 ]
Borisov, Yu A. [2 ]
Zolotarev, Yu A. [1 ]
Bocharov, E., V [3 ]
Nagaev, I. Yu [1 ]
Myasoedov, N. F. [1 ]
机构：
[1] Russian Acad Sci, Inst Mol Genet, Moscow 123182, Russia
[2] Russian Acad Sci, Nesmeyanov Inst Organoelement Cpds, Moscow 119991, Russia
[3] Russian Acad Sci, Shemyakin Ovchinnikov Inst Bioorgan Chem, Moscow 117997, Russia
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2021年 / 95卷 / 02期
关键词：
solid-state catalytic reaction; reaction mechanism; hydrogen spillover; quantum chemistry; NMR spectroscopy; SPILLOVER HYDROGEN; ISOTOPE-EXCHANGE; CO;
D O I：
10.1134/S0036024421020096
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The reaction between spillover hydrogen (SH) and mexidol upon high-temperature solid state catalytic isotope exchange (HSCIE) is studied experimentally and via DFT B3LYP and MP2 calculations. The distribution of isotopes and the activation energy of the reaction are determined via NMR spectro-scopy and mass spectrometry for samples of the deuterium-labeled mexidol obtained via HSCIE at 50-120 degrees C. The DFT calculated activation energy of hydrogen transfer on the charged alumina cluster HH+(-Al-O-)(3)(OH)(6) is found to agree with the experimental data. A mechanism is proposed for HSCIE between the adsorbed compound and charged Bronsted acid sites formed on the surface of the support upon exposure to hydrogen spillover.
引用
收藏
页码：273 / 278
页数：6
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