Supermolecule density functional calculations suggest a key role for solvent in alkaline hydrolysis of p-nitrophenyl phosphate

2007 ◽  
pp. 1638 ◽  
Author(s):  
Lidong Zhang ◽  
Daiqian Xie ◽  
Dingguo Xu ◽  
Hua Guo
Keyword(s):  
Alkaline Hydrolysis ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Nitrophenyl Phosphate ◽  
Hydrolysis Of

In Silico Alkaline Hydrolysis of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: Density Functional Theory Investigation

2016 ◽  
Vol 50 (18) ◽  
pp. 10039-10046 ◽  
Author(s):  
Liudmyla K. Sviatenko ◽  
Leonid Gorb ◽  
Frances C. Hill ◽  
Danuta Leszczynska ◽  
Manoj K. Shukla ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Alkaline Hydrolysis ◽  
In Silico ◽  
Density Functional ◽  
Functional Theory ◽  
Hydrolysis Of

Effect of OH- Concentration on Alkaline Hydrolysis of Diphenyl (4-Nitrophenyl) Phosphate Catalyzed by 2-Iodosobenzoic and 3-Iodoso-2-naphthoic Acids

1994 ◽  
Vol 59 (5) ◽  
pp. 1137-1144 ◽  
Author(s):  
Aleš Ptáček ◽  
Jiří Kulič
Keyword(s):  
Alkaline Hydrolysis ◽  
Reaction Rate ◽  
Ion Concentration ◽  
Molar Ratio ◽  
Hexadecyltrimethylammonium Bromide ◽  
Ph Values ◽  
Nitrophenyl Phosphate ◽  
Naphthoic Acid ◽  
Iodosobenzoic Acid ◽  
Hydrolysis Of

The hydrolysis of diphenyl (4-nitrophenyl) phosphate catalyzed by 2-iodosobenzoic and 3-iodoso-2-naphthoic acids has been studied at different pH values in the presence of hexadecyltrimethylammonium bromide as a micellar agent. It was found that 3-iodoso-2-naphthoic acid is better catalyst than 2-iodosobenzoic acid. At amounts of the acids higher than stoichiometric, the reaction is independent of pH in the 8.00 to 10.00 region while on using substoichiometric amounts, the reaction rate depends on OH- ion concentration only when the acid to diphenyl (4-nitrophenyl) phosphate molar ratio amounts to 12.5 : 1 for 2-iodosobenzoic acid and 6.25 : 1 for 3-iodoso-2-naphthoic acid.

Alkaline Hydrolysis of 4-Nitrophenyl Acetate and Diphenyl (4-Nitrophenyl) Phosphate Catalyzed by Iodosoarenesulfonic Acids

1994 ◽  
Vol 59 (6) ◽  
pp. 1392-1399 ◽  
Author(s):  
Jiří Kulič ◽  
Aleš Ptáček
Keyword(s):  
Alkaline Hydrolysis ◽  
Phenyl Acetate ◽  
Hexadecyltrimethylammonium Bromide ◽  
Nitrophenyl Phosphate ◽  
Hydrolysis Of

Alkaline hydrolysis of 4-nitrophenyl acetate and of diphenyl (4-nitrophenyl) phosphate catalyzed by 2-iodosobenzenesulfonic and 2-iodoso-1-naphthalenesulfonic acids was studied in the presence of hexadecyltrimethylammonium bromide as the micellar agent. It was found that 2-iodosobenzenesulfonic acid is the better catalyst for the hydrolysis of phenyl acetate while 2-iodoso-1-naphthalenesulfonic acid is more efficient for the hydrolysis of the phosphate.

Density Functional Calculations on the Alkaline Hydrolysis of Phosphate Triesters

2014 ◽  
Vol 900 ◽  
pp. 327-332
Author(s):  
Fu Ting Xia ◽  
Wen Yi Li ◽  
Zhi Yang ◽  
Hua Zhu
Keyword(s):  
Free Energy ◽  
Gas Phase ◽  
Alkaline Hydrolysis ◽  
Energy Barrier ◽  
Density Functional ◽  
Stationary Points ◽  
Second Step ◽  
Free Energy Barrier ◽  
Triethyl Phosphate ◽  
Hydrolysis Of

We have performed density functional theory calculations on the alkaline hydrolysis of diethyl p-chlorophenyl phosphate and triethyl phosphate in the gas phase and in solution. It is found that the two hydrolysis reactions proceed through associative mechanism. The second step of hydrolysis reaction has a very low energy barrier fro diethyl p-chlorophenyl phosphate. For triethyl phosphate, the free energy barrier for the second step is higher both in the gas phase and in solution, indication the second step is the rate-determining step. The free energies of all stationary points and the free energy barrier for all the processes in solution are higher than those in the gas phase. Our calculations provide a comprehensive data set and allow re-interpretation of previous experimental and theoretical studies, and new experiment is proposed to trace reactions both in the gas phase and in solution.

Density Functional Calculations of EPR Parameter g Tensors of Some Transition Metal Complexes

2011 ◽  
Vol 2 (2) ◽  
pp. 139-141
Author(s):  
Vinita Prajapati ◽  
◽  
P.L.Verma P.L.Verma ◽  
Dhirendra Prajapati ◽  
B.K.Gupta B.K.Gupta
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional Calculations ◽  
Density Functional

Theoretical Study of the Process of Passage of Glycoside Amides through the Cell Membrane of Cancer Cell

2020 ◽  
Vol 20 ◽  
Author(s):  
Vasil Tsanov ◽  
Hristo Tsanov
Keyword(s):  
Cell Membrane ◽  
Cancer Cells ◽  
Cancer Cell ◽  
Quantum Chemical ◽  
Density Functional ◽  
Enzyme Regulation ◽  
Amide Derivatives ◽  
Pass Through ◽  
Hydrolysis Of ◽  
Derivatives Of

Background:: This article concentrates on the processes occurring in the medium around the cancer cell and the transfer of glycoside amides through their cell membrane. They are obtained by modification of natural glycoside-nitriles (cyano-glycosides). Hydrolysis of starting materials in the blood medium and associated volume around physiologically active healthy and cancer cells, based on quantum-chemical semi-empirical methods, is considered. Objective:: Based on the fact that the cancer cell feeds primarily on carbohydrates, it is likely that organisms have adapted to take food containing nitrile glycosides and / or modified forms to counteract "external" bioactive activity. Cancers, for their part, have evolved to create conditions around their cells that eliminate their active apoptotic forms. This is far more appropriate for them than changing their entire enzyme regulation to counteract it. In this way, it protects itself and the gene sets and develops according to its instructions. Methods:: Derived pedestal that closely defines the processes of hydrolysis in the blood, the transfer of a specific molecular hydrolytic form to the cancer cell membrane and with the help of time-dependent density-functional quantum- chemical methods, its passage and the processes of re-hydrolysis within the cell itself, to forms causing chemical apoptosis of the cell - independent of its non-genetic set, which seeks to counteract the process. Results:: Used in oncology it could turn a cancer from a lethal to a chronic disease (such as diabetes). The causative agent and conditions for the development of the disease are not eliminated, but the amount of cancer cells could be kept low for a long time (even a lifetime). Conclusion:: The amide derivatives of nitrile glycosides exhibit anti-cancer activity, the cancer cell probably seeks to displace hydrolysis of these derivatives in a direction that would not pass through its cell membrane and the amide- carboxyl derivatives of nitrile glycosides could deliver extremely toxic compounds within the cancer cell itself and thus block and / or permanently damage its normal physiology.

Influence of medium on alkaline hydrolysis of succinic acid monomethyl and monopropyl esters

1980 ◽  
Vol 45 (11) ◽  
pp. 2873-2882
Author(s):  
Vladislav Holba ◽  
Ján Benko
Keyword(s):  
Succinic Acid ◽  
Kinetic Parameters ◽  
Alkaline Hydrolysis ◽  
Specific Interactions ◽  
Nonaqueous Media ◽  
The Media ◽  
Kinetics Of ◽  
Hydrolysis Of

The kinetics of alkaline hydrolysis of succinic acid monomethyl and monopropyl esters were studied in mixed aqueous-nonaqueous media at various temperatures and ionic strengths. The results of measurements are discussed in terms of electrostatic and specific interactions between the reactants and other components of the reaction mixture. The kinetic parameters in the media under study are related to the influence of the cosolvent on the solvation sphere of the reactants.

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