Abstract

Comparative Hydrogen Bond Studies of o-Chlorophenol + Cyclic/Acyclic Ether Complexes by Exprimental and DFT Methods

Author(s): R. N. Shelar, A. V. Patil, C. G. Dighavkar and R. Y. Borse

The Fourier transform infrared (FTIR) spectra of binary mixture of o-chlorophenol (OCP) with diphenyl ether (DPE), t-butyl methyl ether (TBME), tetrahydrofuran (THF) and 1,4 dioxane (DN) have been recorded over the entire composition range at room temperature in the regions 4000-400 cm-1. The study indicated bonding interaction between the components of liquid mixtures. These spectra have been investigated in terms of various fundamental modes of vibration. The molecular structures of the binary complexes have been investigated by density functional theory (DFT) using B3LYP functional and 6-31 G (d) basis sets. Computed values have been analyzed and their characterization was made with the help of Gauss View visualization program utilizing the data obtained from Gaussian 03 W calculation. The results of the calculations are compared with the experimentally determined data.