Atomistic mechanisms of the tautomerization of the G·C base pairs through the proton transfer: quantum-chemical survey
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04988-7
Abstract: This study is devoted to the investigation of the G·C*tO2(WC)↔G*NH3·C*t(WC), G·C*O2(WC)↔G*NH3·C*(WC) and G*·C*O2(WC)↔G*NH3·C(wWC)↓ tautomerization reactions occurring through the proton transfer, obtained at the MP2/6-311++G(2df,pd)//B3LYP/6-311++G(d,p) level of theory in gas phase under normal conditions (‘WC’ means… read more here.
Keywords: base pairs; proton transfer; nh3 nh3; base ... See more keywords
Diurnal photodegradation of fluorinated diketones (FDKs) by OH radicals using different atmospheric simulation chambers: Role of keto-enol tautomerization on reactivity.
Sign Up to like & getrecommendations! Published in 2021 at "Chemosphere"
DOI: 10.1016/j.chemosphere.2021.131562
Abstract: Rate coefficients for the gas-phase reactions of OH radicals with a series of fluorinated diketones have been determined for the first time at (298 ± 3) K and atmospheric pressure using the relative method and FTIR spectroscopy… read more here.
Keywords: tautomerization; keto; role; fluorinated diketones ... See more keywords
Tautomerization and Isomerization in Quantitative NMR: A Case Study with 4-Deoxynivalenol (DON).
Sign Up to like & getrecommendations! Published in 2022 at "Journal of agricultural and food chemistry"
DOI: 10.1021/acs.jafc.1c08053
Abstract: The regulated mycotoxin 4-deoxynivalenol (DON) has a heterocyclic structure that is readily amenable to tautomerization and conformational isomerization in solution. An analysis of DON in solution by NMR revealed the presence of hemiacetal tautomer(s) and… read more here.
Keywords: isomerization; quantitative nmr; tautomerization isomerization; tautomerization ... See more keywords
In Situ Allene Formation via Alkyne Tautomerization to Promote [4 + 2]-Cycloadditions with a Pendant Alkyne or Nitrile.
Sign Up to like & getrecommendations! Published in 2022 at "Organic letters"
DOI: 10.1021/acs.orglett.2c00491
Abstract: We have explored the net-[4 + 2]-cycloadditions of a variety of aryl (or alkenyl) alkynes. Tautomerization via base-catalyzed alkyne-to-allene isomerization produces a transient allene, which undergoes stepwise cyclization with not only a pendant alkyne but… read more here.
Keywords: via alkyne; allene formation; formation via; situ allene ... See more keywords
The role of S-bond in tenoxicam keto–enolic tautomerization
Sign Up to like & getrecommendations! Published in 2019 at "CrystEngComm"
DOI: 10.1039/c9ce00874h
Abstract: A non-covalent interaction between the sulphur atom of thiophenyl moiety and oxygen of the carbonyl group (S-bond) plays a crucial role in keto–enol tautomerization of tenoxicam leading to the crystallization of latter only in zwitterionic… read more here.
Keywords: role bond; keto; tautomerization; keto enolic ... See more keywords
13C CPMAS NMR as a Tool for Full Structural Description of 2-Phenyl Substituted Imidazoles That Overcomes the Effects of Fast Tautomerization
Sign Up to like & getrecommendations! Published in 2020 at "Molecules"
DOI: 10.3390/molecules25173770
Abstract: Tautomerization of 2-phenylimidazolecarbaldehydes has not been studied in detail so far, although this process is a well-known phenomenon for imidazole derivatives. That is why we focus our study on a series of 2-phenylimidazolecarbaldehydes and their… read more here.
Keywords: fast tautomerization; tautomerization; structural description; full structural ... See more keywords
Ru-Controlled Thymine Tautomerization Frozen by a k1(O)-, k2(N,O)-Metallacycle: An Experimental and Theoretical Approach
Sign Up to like & getrecommendations! Published in 2023 at "Molecules"
DOI: 10.3390/molecules28103983
Abstract: The reaction of mer-(Ru(H)2(CO)(PPh3)3) (1) with one equivalent of thymine acetic acid (THAcH) unexpectedly produces the macrocyclic dimer k1(O), k2(N,O)-(Ru(CO)(PPh3)2THAc)2 (4) and, concomitantly, the doubly coordinated species k1(O), k2(O,O)-(Ru(CO)(PPh3)2THAc) (5). The reaction promptly forms a… read more here.
Keywords: thymine tautomerization; reaction; tautomerization frozen; controlled thymine ... See more keywords