Unveiling σ- and π-hole interactions in COSe-XCN (X = F, Cl, Br, and I): Theoretical insights into halogen substitution effects

XCN molecules (X = F, Cl, Br, I) are linear pseudohalogen species containing a reactive and toxic cyanide group. Their high electrophilicity and toxicity limit experimental studies. Therefore, this work employs ab initio theoretical methods to investigate their interactions with COSe. Our calculatio...

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Autors principals:	Mohammadmehdi Moradkhani, Yunes Abbasi Tyula, Yosra Moradkhani
Format:	Artigo
Idioma:	Inglês
Publicat:	Elsevier 2026-01-01
Col·lecció:	Results in Chemistry
Matèries:	Halogen bond Chalcogen bond Ab initio method π-hole Noncovalent interactions
Accés en línia:	http://www.sciencedirect.com/science/article/pii/S2211715625009270
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