How do halogen atoms affect Xe-Mo double bond? A theoretical study of X2XeMoY2 (X = F, Cl, Br; Y = F, Cl, Br)

Publication date: 15 November 2019Source: Computational and Theoretical Chemistry, Volume 1168Author(s): Rui Zhao, Li Sheng, Kunqi GaoAbstractThe X2XeMoY2 (X = F, Cl, Br; Y = F, Cl, Br) compounds were investigated at the B3LYP/Aug-cc-pVTZ level of theory. The calculated molecular structures suggested that the Xe and Mo atoms form a double bond, which supported by the molecular orbital (MO) analysis. Our results showed that in the X2XeMoY2 molecules, the Xe-Mo bond length is shorter when the electronegativity of X atom is stronger and the electronegativity of Y atom is weaker. Interestingly, an unexpectedly short Mo-Y bond was found in the X2XeMoY2 compound, and the MO analysis indicates the three atoms (Y-Mo-Y) form a 3c/4e bond.Graphical abstract

Source: Computational and Theoretical Chemistry - October 14, 2019 Category: Chemistry Source Type: research