Application of ultrasound in assessing strength of molecular non-covalent interactions in ternary liquid mixtures.

The existence of non-covalent interactions between iodine and three haloarenes, namely, fluorobenzene ( FB ), bromobenzene ( BB ) and iodobenzene ( IB ) with iodine in n-hexane medium at 303 K was established from the trend in acoustical properties and excess thermo acoustical parameters with concentration. Formation constants of the three ternary mixtures were determined by a novel ultrasonic method employing the equation proposed by Kannappan. The trend in K values of the three complexes agreed well with the trend obtained by spectral methods by earlier workers. Dispersion and long-range corrected ω-B97X-D3 functional was used to calculate the both π and halogen bonded types of interactions. NBO analyses were used to quantify the nature of the stabilizing interactions that exist in the complexes of haloarenes with I 2 . Our computed results are in good agreement with the observations in ultrasonic method. [ABSTRACT FROM AUTHOR]