DFT (M06-L) calculations on the transition state for 1,3-dipolar cycloadditions between substituted vinyl sulfones with sugar azide have been reported in conjunction new experimental results, and origin of reversal regioselectivity has revealed using a distortion/interaction model. This study provides scientific justification combining organic azides two different types preparation 1,5-disubstituted 1,2,3-triazoles 1,4-disubstituted triazolyl esters under metal-free conditions.

A new 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY)-based probe molecule (L) is synthesized for specific binding to Hg2+ ion in physiological condition with an associated luminescence ON response the near-IR region of spectrum. Appropriate functionalization 5-position each two pyrrole moieties styryl functionality a BODIPY core helped us achieving extended conjugation and facile intramolecular charge transfer transition narrow energy gap frontier orbitals. This accounted poor emission...

Abstract Copper(I) thiocyanate (CuSCN) is rising to prominence as a hole‐transporting semiconductor in various opto/electronic applications. Its unique combination of good hole mobility, high optical transparency, and solution‐processability renders it promising hole‐transport layer for solar cells p ‐type channel thin‐film transistors. CuSCN typically deposited from sulfide‐based solutions with diethyl sulfide (DES) being the most widely used. However, little known regarding effects DES on...

A systematic study has been performed with DFT calculations for the physisorption of CO₂, CH₄, and <italic>n</italic>-butane gases by pillar[6]arene (PA[6]) in gas phase.

The cationic Ru–H complex was found to be an effective catalyst for the dehydrative C–H coupling of phenols with ketones form trisubstituted olefin products. phenol linear led highly stereoselective formation (Z)-olefin enones and diones efficiently formed benzopyrene related oxacyclic derivatives. reaction 3,5-dimethoxyphenol cyclohexanone-2,2,6,6-d4 showed a significant H/D exchange both vinyl α-CH2 positions on product (72–75% D). A carbon isotope effect observed ortho-arene product. free...

Finding strategies for effective charge separation is a prerequisite realizing efficient solar energy conversion in photovoltaic and photocatalytic devices. Porphyrinoids, including porphyrins related macrocycles such as phthalocyanines corroles, are versatile ligands that can accommodate single metal atom most ions, their photophysical electrochemical properties be tuned by the cavity. Herein, we evaluated of dye-sensitized cells (DSSCs) based on AuIII-, ReVO-, OsVIN-corroles with COOH...

Benzimidazolium-based receptors<bold>1</bold>and<bold>2</bold>exhibit sensing properties towards different anions such as H₂PO₄⁻, HP₂O₇³⁻and F⁻under identical condition. Experimental results are correlated with the theoretical findings.

Abstract A chiral oxazoline‐based organocatalyst has been found to efficiently catalyze asymmetric Strecker reactions of various aromatic and aliphatic N ‐benzhydrylimines with trimethylsilyl cyanide (TMSCN) as a source at −20 °C give α‐aminonitriles in high yield (96 %) excellent induction (up 98 % ee ). DFT calculations have performed rationalize the enantioselective formation product these reactions. The characterized by single‐crystal X‐ray diffraction analysis, well other analytical...

α-Amino acid derived benzimidazole-linked rhodamines have been synthesized, and their metal ion sensing properties evaluated. Experimentally, l-valine- l-phenylglycine-derived benzimidazole-based 1 2 selectively recognize Al3+ in aqueous CH3CN (CH3CN/H2O 4/1 v/v, 10 mM tris HCl buffer, pH 7.0) over the other cations by exhibiting color "turn-on" emission changes. In contrast, glycine-derived benzimidazole 3 remains silent recognition event emphasizes role of α-substitution amino undertaken...

A phenylalanine derived chiral amide is developed that serves as an effective organocatalyst for the reaction of allyltrichlorosilane with aryl, hetero-aryl and α,β-unsaturated aldehydes to afford desired homoallylic alcohols in good yield (up 90%) high enantioselectivity 99%). The experimental results DFT calculations suggest para substituted aromatic substrate show higher ee product than their ortho/meta counterparts. 1H 13C NMR spectra study corroborated calculated results. can be easily...

A new receptor 1 has been designed and synthesized. The open cavity of selectively recognizes H2PO4− over a series other anions in CH3CN containing 0.01% DMSO by exhibiting ratiometric change emission. In sensing, the cooperativity azaindoles proved using model compound 2. Also interaction behavior nitrogen azaindole considering 3, which did not show any discrimination towards anions. Binding studies have carried out fluorescence, UV-vis, 1H NMR 31P spectroscopic techniques.

The efficient capture and storage of flue gases is current interest due to environmental problems. DFT calculation demonstrates the origin physisorption (CO₂, N₂and CH₄) on amorphous solid cucurbit[7]uril.

Abstract A vinyl sulfone modified bicyclic sugar molecule undergoes efficient Michael addition of hetero‐ and carbon nucleophiles to afford single diastereomers. The same consisting two other masked functional groups, namely an aldehyde oxocarbonium ion, turned out be a unique synthetic intermediate. adducts generated from this acceptor series β‐dicarbonyl compounds related reagents after acid treatment afforded new class furo[2,3‐ c ]pyrans, forming up three bonds stereocenters. In‐built...

Abstract The dynamical nature of the anion recognition with urea‐based receptors in polar protic and aprotic solvents is scarce literature. We report here, host–guest binding properties urea its derivative 1,3‐bis‐(4‐nitrophenyl)‐urea common anions (F − , Cl OAc H 2 PO 4 ) aqueous phase acetonitrile medium using molecular dynamics (MD) simulations. MD simulations reveal that halide analytes are on an average distance (∼14.0 Å) from receptor moiety water. oxy‐anions showed better interaction...

Protonated amino groups are ubiquitous in nature and important the fields of chemistry biology. In search efficient polyamine analogues, we have performed DFT calculations on interactions some simple cyclic constrained protonated diamines with DNA base pairs compared results those obtained for corresponding involving linear diamines, which mimic biogenic polyamines such as spermine. The mainly governed by strong hydrogen bonding between ligand pairs. suggest that major-groove N7 interaction...

The origin of stereoselectivity for [4+2] cycloaddition reaction methyl methacrylate with cyclopentadiene was investigated the B3LYP-D3(BJ)/6-31+G(d)//B3LYP/6-31+G(d) level theory in presence ionic liquid 1-ethyl-3-methyl-imidazolium chloride (EMI + Cl – ) and its acidic chloroaluminate melt, heptachlorodialuminate Al 2 7 ). examined gas phase to rationalize effect ion pairs EMI . DFT calculated results were found be good agreement experimentally observed results. much-discussed hydrogen...

Reported is a mild and facile approach to the synthesis of 2-arylbenzoxazoles, 2-arylbenzimidazoles, 1,3,5-trisubstituted pyrazoles by iodine-mediated heteroaromatization in situ generated Schiff bases hydrazones which, turn, are readily available from aniline enone precursors. The scope appears be restricted aromatic aldehydes arylenones. Complications electrophilic iodination electron-rich aryl appear not occur. Most products can easily directly purified recrystallization. procedure...

Abstract Title vinyl sulfone (III) is applied as Michael acceptor for carbon, nitrogen, and oxygen nucleophiles the first time.

Abstract The title reaction affords a broad range of chiral α‐cyano amines by employing TMS‐CN as source cyanide.