Competition of hydrogen, tetrel, and halogen bonds in COCl2-HOX (X=F, Cl, Br, I) complexes

The present study investigates the competition between hydrogen, halogen, and tetrel bonds from the interaction of COCl2 with HOX using quantum chemistry simulations at the MP2/aug-cc-pVTZ computational level, in which five configurations were optimized, including adducts I –V. Two hydrogen bonds, t...

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Veröffentlicht in:	Journal of molecular graphics & modelling 2023-07, Vol.122, p.108482-108482, Article 108482
Hauptverfasser:	Moradkhani, Mohammadmehdi, Naghipour, Ali, Tyula, Yunes Abbasi, Abbasi, Shahryar
Format:	Artikel
Sprache:	eng
Schlagworte:	Halogen bond Hydrogen bond Hypohalous acid Non-covalent interaction Phosgene Tetrel bond Theoretical calculation
Online-Zugang:	Volltext
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