Activating atmospheric dinitrogen (N), a molecule with a remarkably strong triple bond, remains a major challenge in chemistry. This theoretical study explores the potential of superbase phosphines, specifically those decorated with imidazolin-2-imine ((ImN)P) and imidazolin-2-methylidene ((ImCH)P) to facilitate N activation and subsequent hydrazine (HNNH) formation. Using density functional theory (DFT) at the M06L/6-311++G(d,p) level, we investigated the interactions between these phosphines and N.
View Article and Find Full Text PDFSentiment analysis (SA) of several user evaluations on e-commerce platforms can be used to increase customer happiness. This method automatically extracts and identifies subjective data from product evaluations using natural language processing (NLP) and machine learning (ML) methods. These statistics may eventually reveal information on the favourable, neutral, or negative attitudes of the consumer base.
View Article and Find Full Text PDFThe study investigates the phenomenon of bond stretch isomerism (BSI) in complexes formed between alkali metals (Li, Na, K) and various non-aromatic, aromatic hydrocarbons, as well as heteroaromatic systems. The research employs density functional theory (DFT) calculations to optimize complex geometries and analyze their electronic structures using molecular electrostatic potential (MESP), charge, and spin density analyses. The results reveal that these complexes can exist in two distinct configurations: 'loose' long-bond isomers (lbi) that retain the original hydrocarbon geometry and 'tight' short-bond isomers (sbi) that undergo geometrical distortion upon complexation, with sbi generally being more stable.
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