Can boron antisites of BNNTs be an efficient metal-free catalyst for nitrogen fixation? - A DFT investigation.

Nitrogen fixation is a challenging reaction under ambient conditions. So far, a few metal-based catalysts have been reported; however, noticeable disadvantages including high cost, gas poisoning, and them being hazardous to the environment are still to be resolved. We have carried out density functional theory based calculations with the ωB97X-D/6-31G* level of theory to investigate the activation of dinitrogen using boron nitride based metal-free catalysts for the first time as they are environmentally friendly and corrosion resistant.

Stereo-, Regio-, and Chemoselective [3 + 2]-Cycloaddition of (2E,4E)-Ethyl 5-(Phenylsulfonyl)penta-2,4-dienoate with Various Azomethine Ylides, Nitrones, and Nitrile Oxides: Synthesis of Pyrrolidine, Isoxazolidine, and Isoxazoline Derivatives and a Computational Study.

One-pot chemo-, regio-, and stereoselective synthesis of series of heterocyclic and spiroheterocyclic compounds was accomplished through mono- and bis[3 + 2]-cycloaddition reactions of (2E,4E)-ethyl 5-(phenylsulfonyl)penta-2,4-dienoate as a dipolarophile with azomethine ylides, nitrones, and nitrile oxides in good yields. The structures of the products were established by spectroscopic techniques as well as by single-crystal XRD study, and DFT calculations were performed to further understand the mechanism of this [3 + 2]-cycloaddition reaction.