A5022128177- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Synthesis and Properties of Aromatic Compounds
- Photochromic and Fluorescence Chemistry
- Quinazolinone synthesis and applications
- Synthesis and Biological Evaluation
- Molecular Junctions and Nanostructures
- Enzyme function and inhibition
- Photochemistry and Electron Transfer Studies
- Chemical Reaction Mechanisms
- Metal-Catalyzed Oxygenation Mechanisms
- Porphyrin and Phthalocyanine Chemistry
- Lanthanide and Transition Metal Complexes
- Fullerene Chemistry and Applications
- Free Radicals and Antioxidants
- Luminescence and Fluorescent Materials
- Chemical Reactions and Mechanisms
- Crystallography and molecular interactions
- Magnetism in coordination complexes
- Organic Electronics and Photovoltaics
- Surface Chemistry and Catalysis
- Synthesis and Reactivity of Heterocycles
- N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
- Supramolecular Self-Assembly in Materials
- Synthesis and biological activity
Rice University
2023-2025
Razi University
2018-2022
University of Pittsburgh
2022
Faculty (United Kingdom)
2020-2021
Herein, we report the synthesis of a new series rigid, all meta‐phenylene, conjugated deep‐cavity molecules, displaying high binding affinity towards buckyballs. A facile synthetic approach with an overall combined yield approximately 53% in last two steps has been developed using templating strategy that combines general structure resorcin[4]arene and [12]cyclo‐meta‐phenylene. These moieties are covalently linked via four acetal bonds resulting glove‐like architecture. 1H NMR titration...
Herein, we report the synthesis of a new series rigid, all meta-phenylene, conjugated deep-cavity molecules, displaying high binding affinity towards buckyballs. A facile synthetic approach with an overall combined yield approximately 53% in last two steps has been developed using templating strategy that combines general structure resorcin[4]arene and [12]cyclo-meta-phenylene. These moieties are covalently linked via four acetal bonds resulting glove-like architecture. 1H NMR titration...
Well-defined systems binding dioxygen solely through non-covalent interactions are rare.
In the Dimroth rearrangement of heterocycles, often pyrimidines, an exocyclic and a ring substituent are interchanged. However, term is frequently used even when there no knowledge reaction mechanism alternatives likely. Here, we have employed density functional theory (DFT) calculations at M06-2X/6-311+G(d,p) level to determine most plausible pathways 3-aminothiocarbonylquinazoline 5, tetrahydrofuranylpyrimidine 21, 5-allyltriazocine 30. For quinazoline 5 9, [1,3]-sigmatropic shift...
Two different series of π-extended dibenzo[<italic>g</italic>,<italic>p</italic>]chrysenes are synthesized. The experimental and DFT data showed the significant effects both position substituent on optoelectronic charge delocalization behavior.
The mechanism(s) of thermal rearrangement azulenes have been enigmatic for several decades. Herein, we employed density functional theory (DFT) calculations at the M06–2X/6–311+G(d,p) level together with single-point CCSD(T) to assess possible mechanisms experimentally observed azulene and naphthalene automerizations. Of two proposed automerization, it is found that benzofulvene (BF) route favored over naphthvalene mechanism by ∼6 kcal/mol energetically lower than norcaradiene–vinylidene...
The thermal rearrangement of azulene to naphthalene has been the subject several experimental and computational studies. Here, we reexamine proposed mechanisms at DFT level. use different functionals showed that HF-exchange contribution significantly affects reaction energies barrier heights. Accordingly, all pathways were investigated with optimal method, M06-2X/6-311+G(d,p), which confirms norcaradiene-vinylidene mechanism (A) as dominant unimolecular route (Ea ≈ 76 kcal/mol) able account...
Flash vacuum pyrolysis (FVP) of pyrazoles and indazoles constitutes a valuable route to carbenes nitrenes. In this study, we employed M062X CCSD(T) calculations provide mechanistic rationale for the formation fulvenallene fluorenes from corresponding azafulvenallene 15, cyanocyclopentadiene 19, azafluorenes, e.g. 45, azaindazoles, 12, homoquinolinic anhydride. The results reveal importance initial tautomerization in pyrazole moiety 7-azaindazole which drives mechanism toward...
First report of the synthesis and optoelectronic properties angular ladder-type <italic>meta</italic>-phenylenes with two different bridging termini.
Merging ideas of fullerene tweezers and nanohoops.
Herein, we report the synthesis of a new series rigid, all meta-phenylene, conjugated deep-cavity molecules, displaying high binding affinity towards buckyballs. A facile two-step synthetic approach with an overall yield approximately 54% has been developed using templating strategy that combines general structure resorcin[4]arene and [12]cyclo-meta-phenylene. These two moieties are covalently linked via four acetal bonds resulting in glove-like architecture. 1H NMR titration experiments...
Two distinct conformational switches were observed in the crystals of calix[4]arene molecule: closed-I transform to open polymorph spontaneously; temperature induced reversible transformation a closed-II polymorph.