X-ray diffraction study of structure and molecular correlations in liquid 1,3,5_triphenylbenzene at 473 K

TL;DR

This study used X-ray diffraction to analyze the molecular structure and correlations of liquid 1,3,5-triphenylbenzene at 473 K, confirming a theoretical model and providing insights into its molecular packing and interactions.

Contribution

First experimental confirmation of the theoretical structural model of 1,3,5-triphenylbenzene in liquid form at high temperature.

Findings

Mean mutual molecular distances: 4.30 Å, 5.30 Å, 5.40 Å

Packing coefficient approximately 0.53

Structure consistent with liquid phase parameters

Abstract

The structure of 1,3,5_triphenylbenzene C6H3(C6H5)3 at 473 K was investigated using the X-ray diffraction method. The measurements of scattered radiation intensity were performed in a wide range of wave vector. For the first time the theoretically predicted model of the structure 1,3,5_triphenylbenzene was experimentally confirmed. The model of short range arrangement of the molecules was proposed. The determined mean, smallest mutual distances between molecules of liquid studied are: r1=4.30 A, r2=5.30 A, r3=5.40 A. The most probable value of the packing coefficient of the molecules was found to be k=0.53. This value falls in the range of k values permissible for liquid phase. The liquid studied is a major aromatic compound. The study of structure of 1,3,5_triphenylbenzene may be helpful in the explanation of the mechanism of intermolecular interactions in synthetic polymers.