Investigation of superacidic behavior of hydrogenated FemFn (m = 1/2, n = 1–6/11) complexes and their abilities to form supersalts

The superacidic properties of HFe m F n ( m  = 1/2, n  = 1–6/11) are calculated by using the Density functional theory with Becke, 3-parameter, Lee–Yang–Parr (DFT/B3LYP) method. To improve accuracy, the Los Alamos National Laboratory 2 double-ζ (LAN2DZ) basis set is employed for Fe and 6-31G (d) bas...

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Veröffentlicht in:	Structural chemistry 2023-08, Vol.34 (4), p.1385-1393
Hauptverfasser:	Pandey, Anoop Kumar, Dwivedi, Apoorva, Shukla, Dharmesh Vikram, Mishra, Avinash Kumar, Mwankemwa, Benard Samwel, Singh, Vijay
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic properties Chemistry Chemistry and Materials Science Computer Applications in Chemistry Correlation coefficients Density functional theory Fluorine Nonlinear optics Optical properties Physical Chemistry Theoretical and Computational Chemistry Vapor phases
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