FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2892335689> ?p ?o ?g. }

• W2892335689 abstract "Abstract Density functional theory (DFT) calculations have been performed to understand the role of Ethylene Glycol (EG) in a remarkable catalyst-free Strecker reaction of α-CF3 ketoimine. The fluorine hydrogen bonds involved in titled reaction have been studied. To find the suitable calculation methods for the weak C F⋯H interaction, we chose seventeen density functionals and MP2 method for calculation of the structures of three typical C F⋯H hydrogen-bonded systems. Their structures were computed and compared with the available experimental data. The results show that the M05-2X and M06-2X functionals are better than the other methods. Based on these facts, the interactions between the α-CF3 ketoimine and EG were investigated at the M06-2X/6-31G(d,p) level. And the results indicate the presence of strong C F⋯H O hydrogen bond in the complexes between α-CF3 ketoimine and solvent EG. Moreover, we also studied the reaction mechanism of the titled reaction with or without the assistance of EG at the M06-2X/6-31G(d,p) level. The results show that the two possible pathways without the aid of EG have very high free energy barriers and the reaction can't proceed, which is consistent with the experiment fact. However, with the assistance of EG, the reaction activation free energy barrier can decrease greatly. For the two-EGs model with two EG molecules, the reaction free energy barrier decreases from 47.5 kcal mol−1 to 24.7 kcal mol−1. The two EGs play an important role to stabilize the transition state and decrease the activation barrier greatly. The present theoretical calculations imply the role of solvent EG in the titled interesting catalyst-free Strecker reaction of α-CF3 ketoimine. Our theoretical calculations provide a satisfactory explanation for the experiment." @default.
• W2892335689 created "2018-09-27" @default.
• W2892335689 creator A5006822602 @default.
• W2892335689 creator A5032911060 @default.
• W2892335689 creator A5039104880 @default.
• W2892335689 creator A5063602155 @default.
• W2892335689 creator A5072492930 @default.
• W2892335689 date "2018-10-01" @default.
• W2892335689 modified "2023-09-24" @default.
• W2892335689 title "Understanding the role of ethylene glycol in a remarkable catalyst-free Strecker reaction of a-CF3 ketoimine: A theoretical study" @default.
• W2892335689 cites W1563033401 @default.
• W2892335689 cites W1581103620 @default.
• W2892335689 cites W1963737263 @default.
• W2892335689 cites W1966894605 @default.
• W2892335689 cites W1977057035 @default.
• W2892335689 cites W1981368803 @default.
• W2892335689 cites W1983656816 @default.
• W2892335689 cites W1992173555 @default.
• W2892335689 cites W1992300523 @default.
• W2892335689 cites W1997151511 @default.
• W2892335689 cites W2000152729 @default.
• W2892335689 cites W2001845444 @default.
• W2892335689 cites W2002194481 @default.
• W2892335689 cites W2008423326 @default.
• W2892335689 cites W2018464151 @default.
• W2892335689 cites W2030976617 @default.
• W2892335689 cites W2032719166 @default.
• W2892335689 cites W2033695089 @default.
• W2892335689 cites W2038369137 @default.
• W2892335689 cites W2038533471 @default.
• W2892335689 cites W2049079467 @default.
• W2892335689 cites W2052503071 @default.
• W2892335689 cites W2057551601 @default.
• W2892335689 cites W2057863978 @default.
• W2892335689 cites W2058351610 @default.
• W2892335689 cites W2066825314 @default.
• W2892335689 cites W2068202088 @default.
• W2892335689 cites W2068971774 @default.
• W2892335689 cites W2079935930 @default.
• W2892335689 cites W2086466849 @default.
• W2892335689 cites W2086957099 @default.
• W2892335689 cites W2092403459 @default.
• W2892335689 cites W2095100262 @default.
• W2892335689 cites W2096747776 @default.
• W2892335689 cites W2101658157 @default.
• W2892335689 cites W2112850441 @default.
• W2892335689 cites W2114827160 @default.
• W2892335689 cites W2140581565 @default.
• W2892335689 cites W2146466816 @default.
• W2892335689 cites W2148284063 @default.
• W2892335689 cites W2148941593 @default.
• W2892335689 cites W2150697053 @default.
• W2892335689 cites W2157940531 @default.
• W2892335689 cites W2171445884 @default.
• W2892335689 cites W2174599655 @default.
• W2892335689 cites W2230728100 @default.
• W2892335689 cites W2312441531 @default.
• W2892335689 cites W2312878980 @default.
• W2892335689 cites W2325879311 @default.
• W2892335689 cites W2331775745 @default.
• W2892335689 cites W2505141084 @default.
• W2892335689 cites W2549157228 @default.
• W2892335689 cites W2765329874 @default.
• W2892335689 cites W2769475613 @default.
• W2892335689 cites W2788153477 @default.
• W2892335689 cites W2804995774 @default.
• W2892335689 cites W2950655564 @default.
• W2892335689 cites W2950820470 @default.
• W2892335689 cites W2953392070 @default.
• W2892335689 cites W336577056 @default.
• W2892335689 doi "https://doi.org/10.1016/j.comptc.2018.09.004" @default.
• W2892335689 hasPublicationYear "2018" @default.
• W2892335689 type Work @default.
• W2892335689 sameAs 2892335689 @default.
• W2892335689 citedByCount "0" @default.
• W2892335689 crossrefType "journal-article" @default.
• W2892335689 hasAuthorship W2892335689A5006822602 @default.
• W2892335689 hasAuthorship W2892335689A5032911060 @default.
• W2892335689 hasAuthorship W2892335689A5039104880 @default.
• W2892335689 hasAuthorship W2892335689A5063602155 @default.
• W2892335689 hasAuthorship W2892335689A5072492930 @default.
• W2892335689 hasConcept C112887158 @default.
• W2892335689 hasConcept C121332964 @default.
• W2892335689 hasConcept C146477669 @default.
• W2892335689 hasConcept C147597530 @default.
• W2892335689 hasConcept C147789679 @default.
• W2892335689 hasConcept C152365726 @default.
• W2892335689 hasConcept C161790260 @default.
• W2892335689 hasConcept C178790620 @default.
• W2892335689 hasConcept C185592680 @default.
• W2892335689 hasConcept C2777516009 @default.
• W2892335689 hasConcept C32909587 @default.
• W2892335689 hasConcept C512968161 @default.
• W2892335689 hasConcept C65024703 @default.
• W2892335689 hasConcept C89031862 @default.
• W2892335689 hasConcept C95121573 @default.
• W2892335689 hasConcept C97355855 @default.
• W2892335689 hasConceptScore W2892335689C112887158 @default.
• W2892335689 hasConceptScore W2892335689C121332964 @default.
• W2892335689 hasConceptScore W2892335689C146477669 @default.

• next