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Unraveling the evolution of oxygen vacancies in TiO2−x/Cu and its role in CO2 hydrogenation
The remarkable contribution of oxygen vacancies has been revealed by the operando spectroscopies for methanol synthesis from CO 2 hydrogeneration on...
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Theoretical descriptions of novel bicyclic stannylenes and their halogenated derivatives
The effect of halogen substituents on the stability and reactivity of singlet (s) and triplet (t) forms of novel bicyclic stannylenes ( 1 – 10 ) with one...
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An alternative approach to compute atomic hardness
Atomic hardness is an important periodic descriptor which can govern chemical reactivity and stability. A number of theoretical models are available...
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A DFT study on the mechanism and selectivity of [3 + 2] cycloaddition reactions leading to pyrole[2,1-a] phthalazine compounds
The mechanism of [3 + 2] cycloaddition (32CA) reactions of phthalazinium-2-dicyanomethanide with electron-deficient and electron-rich ethylenes has...
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Recent advances of small-molecule fluorescent probes for detecting biological hydrogen sulfide
H 2 S is well-known as a colorless, acidic gas, with a notoriously rotten-egg smell. It was recently revealed that H 2 S is also an endogenous signaling...
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Investigation of fused remote N-heterocyclic silylenes (frNHSis), at DFT
We compared and contrasted the Δ Ε s-t , band gap (Δ Ε HOMO-LUMO ), aromaticity, charge distribution, and reactivity of singlet ( s ) and triplet ( t )...
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A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections
An experimental and theoretical study based on DFT/TD-DFT approximations is presented to understand the nature of electronic excitations, reactivity,...
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Substitution effects on novel bicyclo[2.2.1]hepta-7-silylenes by DFT
Substitution effects on stability (ΔΕ s-t ) of novel singlet and triplet forms of bicyclo[2.2.1]hepta-7-silylenes are compared and contrasted, at...
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Harnessing the ambiphilicity of silyl nitronates in a catalytic asymmetric approach to aliphatic β3-amino acids
Nitronate anions, formally generated by α-deprotonating the corresponding nitroalkanes, are highly nucleophilic and versatile intermediates in many...
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Controlled Cationic Polymerization of Sulfide-Containing Vinyl Ethers
The living cationic polymerizations of sulfide-containing vinyl ethers, namely, alkyl-sulfide-containing 2-(ethylthio)ethyl vinyl ether (ESEVE) and...
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Estimating the Stability and Reactivity of Bicyclic Silylenes and their Halogenated Derivatives at DFT
We have compared and contrasted the effect of the halogen substituents on the stability and reactivity of singlet (s) and triplet (t) forms of...
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Diastereodivergent nucleophile–nucleophile alkene chlorofluorination
The selective hetero-dihalogenation of alkenes provides useful building blocks for a broad range of chemical applications. Unlike...
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Theoretical study of the stability and reactivity of nitro-coumarins and amino-coumarins by DFT method
The nitration reaction was applied to synthesize new substituted coumarin derivatives which undergo a reduction reaction to give the corresponding...
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A quest for stable bicyclic carbenes with one, two, and three carbenic centers at theoretical level
We have scrutinized eighteen new derivatives of carbenes with one, two, and three carbenic centers and compared their structural and thermodynamic...
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Explaining the selectivities and the mechanism of [3+2] cycloloaddition reaction between isoalantolactone and diazocyclopropane
Context[3+2] cycloaddition processes between isoalantolactone ( ISALL ) and diazocyclopropane ( DCYP ), have been surveyed exercising the MEDT,...
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DFT study of the condensation products of 2-chloro-3-formylquinolines with o-aminophenol, o-aminothiophenol and o-phenylenediamine
The reaction mechanism for the synthesis of quinoline-fused benzo/dia/oxa/thia/zepins is investigated using the DFT/B3LYP/6-31G(d) method. DFT...
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Regioselective three-component synthesis and theoretical calculations of new alkane-linked bis(thiazol-2(3H)-imine) hybrids: a DFT-based FMO and local reactivity indices
A three-component approach was conducted to adeptly prepare a new series of ( Z )-bis( N -phenylthiazol-2(3 H )-imines. The newly synthesized compounds...
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Asymmetric Organocatalytic [2 + 2] Cycloaddition Affording Bicyclo[n.2.0]alkenes
The development of an organocatalytic asymmetric [2 + 2] cycloaddition to synthesize optically active bicyclo[n.2.0]alkene is described. Chiral...
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A DFT investigation of the catalytic oxidation of benzyl alcohol using graphene oxide
ContextMetal-free heterogeneous materials have attracted great interest due to their potential to facilitate various organic transformations in line...
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Anti-corrosive properties of novel nano-B/N/S-doped and heterocycle-functionalized carbon dots: a combined DFT and MD simulation study
In this work, two series of new potential nano-carbon dots (CDs) inhibitors with different sizes (series A: five rings; series B: ten rings), doped...
