FTIR spectroscopy, quantum chemical calculations and time domain reflectometry studies on the behavior of methanol molecules in the environment of dibutyl ether

FTIR spectra of neat dibutyl ether (DBE), methanol (MeOH) and their binary solutions at different mole fractions have been recorded at room temperature. The density functional theory (DFT) calculations have been carried out on DBE monomer, MeOH (monomer, dimer, timer, tetramer, pentamer and hexamer) and DBE-MeOH H-bonded networks. These studies reveal that neat MeOH is a mixture of more than one type of multimers while the solution may consists of any of the combination of neat DBE/MeOH multimers which do not participate in heterointeraction, and 1:1, 1:4, 1:5 and 1:6 complexes. The donor-acceptor interaction energies are found to be larger in 1:4 (DBE:MeOH) complex. Time domain reflectometry (TDR) study has also been carried out on the binary solution of DBE with MeOH in the frequency range of 10 MHz-26 GHz at 298 K. The dielectric parameters have been correlated with the findings of FTIR and theoretical studies. (C) 2019 Elsevier B.V. All rights reserved.