DFT study of 1,4-diazabicyclo[2.2.2]octane (DABCO) based ionic liquids: Effect of alkyl chain and anion types
Year: 2025
Type: article
Abstract: This study examines how 1,4-diazabicyclo[2.2.2]octane (DABCO) interacts with different anions and alkyl chain lengths ([C n DABCO + ][X¯], where n = 0, 1, 2, or 3, and X = Cl¯, Br¯, PF 6 ¯, or BF 4 ¯). We used Density Functional Theory (DFT) with the 6–311++G(d,p) basis set for geometry optimization and electronic property calculations. Atoms in Molecules (AIM) and Natural Bond Orbital (NBO) analyses were applied to understand bonding and charge distribution . By incorporating AIM and NBO analyses, we gained insight into the nature of bonding and charge distribution within the complexes. Larger anions like PF 6 ¯, or BF 4 ¯exhibit higher electronic stability than smaller halide anions . A key finding of this work is the substantial role of hydrogen bonding , as revealed by AIM analysis, particularly in systems involving PF 6 ¯, or BF 4 ¯. These hydrogen bonds are shown to enhance the structural stability of the ILs and contribute to their distinctive physicochemical behaviors.
Source: Results in Chemistry
Authors: Azim Soltanabadi, Zahra Fakhri
Institution: Razi University
Language: English
Subfield: Catalysis
Field: Chemical Engineering
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,870
Funder: Razi University
OpenAlex ID: W4409783273