Infrared spectroscopy and theoretical structure analyses of protonated fluoroalcohol clusters: the impact of fluorination on the hydrogen bond networks

Abstract

To explore the impact of the fluorination on the hydrogen bond networks of protonated alkylalcohols, infrared spectroscopy and theoretical computations of protonated 2,2,2-trifluoroethanol clusters, H+(TFE)n, (n = 4 - 7)...

Structural analysis of potassium borate solutions

“…Density functional theory (DFT) is an effective method for studying boron-containing systems. 11,12,19,20,24,25 The M06-2X method 43–45 and 6-311++G(2df,2pd) Pople-style basis set 46 were used to optimize hydrated structures in the gas phase, with as many initial structures as possible. Then, the optimized equilibrium structures were further optimized in the liquid phase to obtain the final equilibrium structure.…”