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[HTML][HTML] The ONIOM method and its applications
The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …
The mechanism for the formation of levoglucosenone during pyrolysis of β-d-glucopyranose and cellobiose: a density functional theory study
Q Lu, Y Zhang, C Dong, Y Yang, H Yu - Journal of analytical and applied …, 2014 - Elsevier
Levoglucosenone (LGO) is a valuable anhydrosugar product from fast pyrolysis of
cellulose/biomass, but its formation mechanism is still unclear at present. In this study …
cellulose/biomass, but its formation mechanism is still unclear at present. In this study …
BrCF2CN for photocatalytic cyanodifluoromethylation
XJ Yang, JH Lin, JC **ao - Nature Communications, 2025 - nature.com
Considering the unique electronic properties of the CF2 and the CN groups, the CF2CN
group has significant potential in drug and agrochemical development, as well as material …
group has significant potential in drug and agrochemical development, as well as material …
A synthesis of (±)‐Aplydactone
R Meier, D Trauner - Angewandte Chemie International Edition, 2016 - Wiley Online Library
Aplydactone is an unusual brominated sesquiterpenoid isolated from the sea hare Aplysia
dactylomela. Its highly strained skeleton contains two four‐and three six‐membered rings …
dactylomela. Its highly strained skeleton contains two four‐and three six‐membered rings …
Radical-mediated reduction of the dithiocarbamate group under tin-free conditions
C McMaster, RN Bream, RS Grainger - Organic & Biomolecular …, 2012 - pubs.rsc.org
Reductive desulfurisation of dithiocarbamates is conveniently achieved using H3PO2–Et3N–
ACCN in refluxing dioxane. Fused and spirocyclic β-lactams, prepared through 4-exo trig …
ACCN in refluxing dioxane. Fused and spirocyclic β-lactams, prepared through 4-exo trig …
Rate Constants and Arrhenius Functions for Ring Opening of a Cyclobutylcarbinyl Radical Clock and for Hydrogen Atom Transfer From the Et3B−MeOH Complex
J **, M Newcomb - The Journal of Organic Chemistry, 2008 - ACS Publications
Kinetics of ring opening of the 1-cyclobutyldodecyl radical (1) were studied, and an
Arrhenius function over the temperature range− 20 to 47° C was determined. The radical …
Arrhenius function over the temperature range− 20 to 47° C was determined. The radical …
Photochemical Cycloaddition of Mono-, 1,1-, and 1,2-Disubstituted Olefins to a Chiral 2(5H)-Furanone. Diastereoselective Synthesis of (+)-Lineatin
M Racamonde, R Alibés, M Figueredo… - The Journal of …, 2008 - ACS Publications
The photochemical [2+ 2] cycloaddition of (S)-4-methyl-5-O-pivaloyloxymethyl-2 (5 H)-
furanone, 5, to vinyl acetate, vinyl pivalate, tert-butyl vinyl ether, 1, 1-diethoxyethylene, and …
furanone, 5, to vinyl acetate, vinyl pivalate, tert-butyl vinyl ether, 1, 1-diethoxyethylene, and …
Substituent effect on the efficiency of desulfurizative rearrangement of allylic disulfides
Z Li, C Wang, Y Fu, QX Guo, L Liu - The Journal of Organic …, 2008 - ACS Publications
Crich ligation is a new method for the functionalization of peptides and proteins under mild
conditions. To more fully understand the mechanism of the ligation and to explore the effect …
conditions. To more fully understand the mechanism of the ligation and to explore the effect …
Cyclobutylcarbinyl radical fragmentation reactions of tetronate [2+ 2] photocycloaddition products
JP Hehn, M Kemmler, T Bach - Synlett, 2009 - thieme-connect.com
Abstract Cyclobutanes derived from [2+ 2] photocycloaddition reactions of tetronic acid
esters were subjected to free-radical fragmentation reactions. The product formation was …
esters were subjected to free-radical fragmentation reactions. The product formation was …
Theoretical studies of the effects of substituents on the ring opening reactions for the cyclopropylcarbinyl radical
QL Zhang, BZ Chen - Journal of Molecular Structure: THEOCHEM, 2010 - Elsevier
DFT (U) B3LYP/6-31G (d, p),(U) B3LYP/6-31+ G (d, p), and (U) B3LYP/6-311+ G (d, p)
calculations were carried out to investigate the ring opening reactions of the …
calculations were carried out to investigate the ring opening reactions of the …