SDS of cas: 174501-65-6In 2019 ,《Nonbonding interaction analyses on PVDF/[BMIM][BF4] complex system in gas and solution phase》 appeared in Journal of Molecular Modeling. The author of the article were Sarkar, Ranjini; Kundu, T. K.. The article conveys some information:
The present study provides a detailed quantum chem. description of the physicochem. interactions between poly-vinylidene fluoride (PVDF) and 1-butyl-3-methyl-imidazolium tetrafluoro borate ([BMIM][BF4]) ionic liquid (IL). Geometry optimization and frequency calculations are carried out for four monomer units of α- and β-PVDF, [BMIM][BF4], and PVDF/[BMIM][BF4] using dispersion corrected d. functional theory. The effects of solvation on the systems under study are demonstrated for three polar aprotic solvents, namely tetra-hydrofuran (THF), acetone, and n,n-DMF (DMF) using the integral equation formalism polarizable continuum model (IEFPCM). Calculated neg. solvation free energy values suggest solution phase stability of the systems under study. Binding and interaction energies for β-PVDF/IL are found higher in magnitude than those for α-PVDF/IL. The nonbonding interaction phenomenon of β-PVDF/[BMIM][BF4] is elucidated on the basis of natural bond orbital (NBO), Bader’s quantum theory of atoms in mols. (QTAIM), delocalization indexes, Hirshfeld surface, and reduced d. gradient (RDG) analyses. Both anions and cations of ionic liquids are found to show weak van der Waals interaction with PVDF mol. but the anion ([BF4]-)/PVDF interaction is found to be stronger than cation ([BMIM]+)/PVDF interaction. Inter-unit C-H···F type hydrogen bonds are found to show improper (causing blue shifts in vibrational frequencies) nature. Frontier MO anal. is carried out, and different chem. parameters like electronegativity, chem. potential, chem. hardness and softness, and electrophilicity index are calculated using Koopmans’ theorem. Thermochem. calculations are also performed, and the variation in different standard thermodn. parameters with temperature is formulated. In addition to this study using 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate, there are many other studies that have used 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate(cas: 174501-65-6SDS of cas: 174501-65-6) was used in this study.
3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate(cas: 174501-65-6) is a member of lonic liquids. Actually, lonic liquids as innovative fluids have received wide attention only during the past two decades. The number of SCI papers published on lonic liquids has exponentially increased from a few in 1996 to >5000 in 2016, exceeding the annual growth rates of other popular scientific areas. SDS of cas: 174501-65-6
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem