Theoretical studies of reaction pathways and energy barriers for alkaline hydrolysis of phosphotriesterase substrates paraoxon and related toxic phosphofluoridate nerve agents

2001 ◽  
pp. 2355-2363 ◽  
Keyword(s):  
Alkaline Hydrolysis ◽  
Nerve Agents ◽  
Reaction Pathways ◽  
Theoretical Studies ◽  
Energy Barriers ◽  
Hydrolysis Of

Theoretical and Experimental Study on Alkaline Hydrolysis of Isopropyl Nitrate

2018 ◽  
Vol 13 (10) ◽  
pp. 1598-1605
Author(s):  
Yong-Kang Chen ◽  
Ming-Hua Chen ◽  
Zhen-Tao An ◽  
Li Zhang
Keyword(s):  
Alkaline Hydrolysis ◽  
Ph Value ◽  
Reaction Pathway ◽  
Single Point ◽  
Great Influence ◽  
Theoretical Research ◽  
Reaction Pathways ◽  
Point Energy ◽  
Isopropyl Nitrate ◽  
Hydrolysis Of

This paper studied the alkaline hydrolysis of isopropyl nitrate by calculating and comparing its four reaction pathways. The study employed ab initio MP2/6-311+g(d,p) to reflect the geometric structure and electronic structure of stagnation point in reaction pathways. The frequencies were calculated at the same level and the IR spectra of the main reactant and products were obtained. The method of CCSD(T)/6-311++g(3df,2p)//MP2/6-311+g(d,p) was used to calculate single-point energy. The Polarizable Continuum Model (PCM) was adopted to study the solvation effect of the reaction, so that the reaction potential energy surface in standard state and solvation state was obtained. Comparison showed that with high temperature the reaction is more inclined to produce isopropanol [(CH3)2CHOH] and nitrate ion (NO–3). Meanwhile, this paper also discussed the influence of pH value on the reaction, discovering that pH changes have no great influence on the reaction pathway sequence. At level CCSD(T)/6-311++g(3df,2p), the reaction rate constant was calculated with methods of TST, CVT, CVT/ZCT and CVT/SCT. Apart from theoretical research, the experiment of KOH hydrolysis of isopropyl nitrate was carried out, and the products were extracted by ether (C4H10O) for infrared spectroscopic analysis, of which the result was consistent with theoretical calculation.

Kinetic and Theoretical Studies on the Mechanism of Alkaline Hydrolysis of DNA

2000 ◽  
Vol 65 (14) ◽  
pp. 4391-4396 ◽  
Author(s):  
Naoya Takeda ◽  
Masahiko Shibata ◽  
Nobuo Tajima ◽  
Kimihiko Hirao ◽  
Makoto Komiyama
Keyword(s):  
Alkaline Hydrolysis ◽  
Theoretical Studies ◽  
Hydrolysis Of ◽  
Hydrolysis Of Dna
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