hydride ion
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2022 ◽  
Author(s):  
Fumitaka Takeiri ◽  
Akihiro Watanabe ◽  
Kei Okamoto ◽  
Dominic Bresser ◽  
Sandrine Lyonnard ◽  
...  

2022 ◽  
Vol 9 (1) ◽  
Author(s):  
Adam L. Baskerville ◽  
Msugh Targema ◽  
Hazel Cox

We investigate the Colle–Salvetti (CS) formula, the basis of the Lee, Yang and Parr (LYP) correlation functional used in approximate density functional theory. The CS formula is reparametrized using high-accuracy Hartree–Fock (HF) wavefunctions to determine the accuracy of the formula to calculate anions. Fitting to the hydride ion or the two-electron system just prior to electron detachment at the HF level of theory does not, in general, improve the calculated correlation energies using the parameters derived from the CS/LYP method. An analysis of the CS parameters used in the popular LYP functional demonstrates the ingenuity and perhaps fortuitousness of the original formulation by CS.


2021 ◽  
Vol 37 (6) ◽  
pp. 1329-1335
Author(s):  
Divya Chandora ◽  
Pramila Bishnoi ◽  
Ganpatram, Om Prakash ◽  
Vinita Sharma

The redox studies of some compounds containing aldehydic functional groups by diethyl ammonium chloro-chromate (DEACC) in dimethyl sulfoxide leading a product forming to acid of correspondimg order. Reactions are found to be in unit order with oxidant while a fractional order (less than unity) was found w.r.t. reductants. The redox reactions are influenced with acid, the acid dependence is governed by this equation: kobs = a + b[H+].. When isomeric form of aldehyde, that is Me-CDO is oxidised with the same oxidant it was observed a considerable K.I.E. (Deuterium effect; kH/kD = 05.69 at 298 K). The reaction of Acetaldehyde was done in various non aqueous medium, soluble or miscible in DMSO. The effect of solvent is studied fitting our data in the solvent model of Taft's and Swain's applied for this purpose.. Rate constants are correlating very well with already reported Taft’s values of *; further the reaction constants are negative in nature. Suitable mechanism involving are proposed with transfer of hydride ion..


Author(s):  
Kenji Kano

Abstract Redox enzymes can work as efficient electrocatalysts. The coupling of redox enzymatic reactions with electrode reactions is called enzymatic bioelectrocatalysis, which imparts high reaction-specificity to electrode reactions with non-specific characteristics. The key factors required for bioelectrocatalysis are hydride ion/electron transfer characteristics and low specificity for either substrate in redox enzymes. Several theoretical features of steady-state responses are introduced to understand bioelectrocatalysis and to extend the performance of bioelectrocatalytic systems. Applications of the coupling concept to bioelectrochemical devices are also summarized with emphasis on the achievements recorded in the research group of the author.


2021 ◽  
Vol 25 (11) ◽  
pp. 64-70
Author(s):  
Ganpat Ram ◽  
Varsha Bishnoi ◽  
Om Prakash

The oxidation of six aliphatic aldehydes by 2- picolinium chlorochromate (PICC) in dimethyl sulfoxide (DMSO) leads to the formation of corresponding carboxylic acids. The reaction is of first order each in PICC. A Michaelis-Menten type of kinetics is observed with respect to the aldehydes. The reaction is catalysed by hydrogen ions. The hydrogen-ion dependence has the form: kobs = a + b[H+]. The oxidation of deuteriated acetaldehyde MeCDO exhibited a substantial primary kinetic isotope effect (kH/kD = 5.69 at 298 K). The oxidation of acetaldehyde has been studied in nineteen different organic solvents. The solvent effect has been analysed using Taft's and Swain's multiparametric equations. The rate constants correlate well with Taft’s * values, reaction constants being negative. A mechanism involving transfer of hydride ion has been suggested.


2021 ◽  
Vol 6 (31) ◽  
pp. 8007-8010
Author(s):  
Yan‐Hua Fu ◽  
Guang‐Bin Shen ◽  
Kai Wang ◽  
Xiao‐Qing Zhu
Keyword(s):  

Molecules ◽  
2021 ◽  
Vol 26 (12) ◽  
pp. 3754
Author(s):  
Igor E. Golub ◽  
Oleg A. Filippov ◽  
Natalia V. Belkova ◽  
Lina M. Epstein ◽  
Elena S. Shubina

The mechanism of the consecutive halogenation of the tetrahydroborate anion [BH4]− by hydrogen halides (HX, X = F, Cl, Br) and hexahydro-closo-hexaborate dianion [B6H6]2− by HCl via electrophile-induced nucleophilic substitution (EINS) was established by ab initio DFT calculations [M06/6-311++G(d,p) and wB97XD/6-311++G(d,p)] in acetonitrile (MeCN), taking into account non-specific solvent effects (SMD model). Successive substitution of H− by X− resulted in increased electron deficiency of borohydrides and changes in the character of boron atoms from nucleophilic to highly electrophilic. This, in turn, increased the tendency of the B–H bond to transfer a proton rather than a hydride ion. Thus, the regularities established suggested that it should be possible to carry out halogenation more selectively with the targeted synthesis of halogen derivatives with a low degree of substitution, by stabilization of H2 complex, or by carrying out a nucleophilic substitution of B–H bonds activated by interaction with Lewis acids (BL3).


2021 ◽  
Author(s):  
Tengfei Huang ◽  
Wenjie Yu ◽  
Juanjuan Cheng ◽  
Fei Cong ◽  
Bing Xu ◽  
...  

The reaction of MnH2 with CO2 gave insertion product HMn(η2-O2CH) by concerted hydride ion transfer.


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