A computational study on Pinnick oxidation of aldehydes into carboxylic acids using density functional theory (DFT) calculations has been evaluated with the (SMD)-M06-2X/aug-pVDZ level of theory, leading to an important understanding of the reaction mechanism that agrees with the experimental observations and explaining the substantial role of acid in driving the reaction. The DFT results elucidated that the first reaction step (FRS) proceeds in a manner where chlorous acid reacts with the aldehyde group through a distorted six-membered ring transition state to give a hydroxyallyl chlorite intermediate that undergoes a pericyclic fragmentation to release the carboxylic acid as a second reaction step (SRS).
1
H NMR experiments and simulations showed that hydrogen bonding between carbonyl and
t
-butanol is unlikely to occur. Additionally, it was found that the FRS is a rate-determining and thermoneutral step, whereas SRS is highly exergonic with a low energetic barrier due to the Cl(III) → Cl(II) reduction. Frontier molecular orbital analysis, intrinsic reaction coordinate, molecular dynamics and distortion/interaction analysis further supported the proposed mechanism.
Background: It’s well known that worldwide popular explosion especially in the Arab World and deficiency in sources of nutrition especially in difficult conditions like natural disaster and wars. To overcome this problem we must find an alternative sources of nutrition that deals with it in this study. Objective: This application a trial to prove alternative nutrition for human in difficult conditions especially in natural disaster and wars. Material and Methods: This study included many stages:First stage: water extraction from Alhagi roots ( L J)plant and calculate their concentration. Second stage: determination the composition extract qualitatively like carbohydrate, protein, fats, minerals and vitamins by Biochemical methods. Third stage: Applied a specific dose extract to animal lab rodent (rats) though out three groups (fifteen rats were divided in to three groups, five rats for each group. 1st group (G1) feeds with extract only, 2nd group (G2) feeds with extract and ordinary rats food and 3rd group control group feeds with ordinary rats food only. All rats feeds for six weeks, and studies the psychological behaviors like general appearance, sensorimotor behavior immobility and its reflexes, locomotion, skilled movement, and species-specific behaviors. Fourth stage: hematological tests, random blood sugar, lipid profile, renal function test, liver function test and estimation of serum electrolytes. Final stage: histopathology tests for kidney, liver, spleen, pancreas, stomach and intestine.Results: We monitoring the amount of this extract (L J)that drinking by rats and found the rats in both groups satisfied this drinking and drink as increasing manners each week and weighting the rats weekly and found there are no significant differences in the mean of weights of rats among all groups and all rats were increase its weights progressively each week. All the physiological, biochemical, hematological and histological results showed within normal values with no any significant changes between controls and study groups.Conclusion: we can use (L J) extract as supplement and complement alternative food supply without any toxic effect.
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