Green synthesis and DFT study of orthoaminocarbonitrile methyl tetrahydronaphthalene using WEPA: water extract of pomegranate ash as a sustainable catalyst.

Water Extract of Pomegranate Ash (WEPA) emerges as a highly effective green catalyst in the one-pot multicomponent synthesis of orthoaminocarbonitrile tetrahydronaphthalene and its derivatives. The catalyst's utility extends to the novel synthesis of orthoaminocarbonitrile methyltetrahydronaphthalene, achieved through a reaction involving 4-methylcyclohexanone, malononitrile and aromatic aldehydes. The protocol boasts pleasing features including an easy workup procedure, short reaction time, high yield of products (92–96%) and a developed synthesis pathway that circumvents purification processes like chromatography. This research highlights the promising potential of WEPA as a green catalyst in the synthesis of valuable orthoaminocarbonitrile methyltetrahydronaphthalene compounds. Our research provides valuable insights into the stability and reactivity profiles of the derivatives of orthoaminocarbonitrile methyltetrahydronaphthalene through computational studies. DFT studies show that the synthesized compounds exhibit good reactivity, as the band gap of all compounds lies in the range of 4.4 eV. [ABSTRACT FROM AUTHOR]