Nitrile Imine Cyclizations and Rearrangements: -Phenyl--styrylnitrile Imine and -Phenyl--phenylethynylnitrile Imine.

The formation and rearrangements of nitrile imines are of ongoing synthetic and theoretical interest. In this paper, we report a computational investigation at the M06/6-311 + G(d,p) level of the formation and rearrangement of propargylic phenylstyrylnitrile imine from 2-phenyl-5-styryltetrazole by flash vacuum pyrolysis (FVP). Nitrile imine cyclizes to 3a-3-styrylindazole , which is also generated by H-shifts in the FVP of 3-styrylindazole .

Molecular modelling of fullerene C functionalized by nitric oxide for use in biological environment.

The unique potential of fullerene C for various biological applications has ignited significant interest. However, its inherent non-polarity poses a critical challenge for its effective integration within biological systems. This study delves into the intricate physicochemical characteristics of the innovative [C + NO] complex using density functional theory and time-dependent density functional theory.

Retraction: Experimental and theoretical studies of the nanostructured {FeO@SiO@(CH)Im}C(CN) catalyst for 2-amino-3-cyanopyridine preparation an anomeric based oxidation.

[This retracts the article DOI: 10.1039/C6RA12299J.].

Azulene-Naphthalene, Naphthalene-Naphthalene, and Azulene-Azulene Rearrangements.

The mechanism(s) of thermal rearrangement of azulenes have been enigmatic for several decades. Herein, we have employed density functional theory (DFT) calculations at the M06-2X/6-311+G(d,p) level together with single-point calculations at the CCSD(T) level to assess possible mechanisms of the experimentally observed azulene and naphthalene automerizations. Of the two mechanisms proposed for naphthalene automerization, it is found that the benzofulvene (BF) route is favored over the naphthvalene mechanism by ∼6 kcal/mol and is energetically lower than the norcaradiene-vinylidene mechanism (NVM) for the azulene-naphthalene rearrangement ( ∼ 76.

The microenvironment of silk/gelatin nanofibrous scaffold improves proliferation and differentiation of Wharton's jelly-derived mesenchymal cells into islet-like cells.

The use of umbilical cord-derived mesenchymal stem cells along with three-dimensional (3D) scaffolds in pancreatic tissue engineering can be considered as a treatment for diabetes. This study aimed to investigate the differentiation of Wharton's jelly-derived mesenchymal stem cells (WJ-MSCs) into pancreatic islet-insulin producing cells (IPCs) on silk/gelatin nanofibers as a 3D scaffold. Mesenchymal markers were evaluated at the mesenchymal stem cells (MSCs) level by flow cytometry.