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Vu TH, Cable ML, Choukroun M, et al. Formation of a new benzene-ethane co-crystalline structure under cryogenic conditions. J Phys Chem A. 2014;118(23):4087-94doi: 10.1021/jp501698j.
Vu, T. H., Cable, M. L., Choukroun, M., Hodyss, R., & Beauchamp, P. (2014). Formation of a new benzene-ethane co-crystalline structure under cryogenic conditions. The journal of physical chemistry. A, 118(23), 4087-94. https://doi.org/10.1021/jp501698j
Vu, Tuan Hoang, et al. "Formation of a new benzene-ethane co-crystalline structure under cryogenic conditions." The journal of physical chemistry. A vol. 118,23 (2014): 4087-94. doi: https://doi.org/10.1021/jp501698j
Vu TH, Cable ML, Choukroun M, Hodyss R, Beauchamp P. Formation of a new benzene-ethane co-crystalline structure under cryogenic conditions. J Phys Chem A. 2014 Jun 12;118(23):4087-94. doi: 10.1021/jp501698j. Epub 2014 May 30. PMID: 24809894.
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J Phys Chem A. 2014 Jun 12;118(23):4087-94. doi: 10.1021/jp501698j. Epub 2014 May 30.

Formation of a new benzene-ethane co-crystalline structure under cryogenic conditions.

The journal of physical chemistry. A

Tuan Hoang Vu, Morgan L Cable, Mathieu Choukroun, Robert Hodyss, Patricia Beauchamp

Affiliations

  1. NASA Jet Propulsion Laboratory, California Institute of Technology , 4800 Oak Grove Drive, Pasadena, California 91109, United States.

PMID: 24809894 DOI: 10.1021/jp501698j

Abstract

We report the first experimental finding of a solid molecular complex between benzene and ethane, two small apolar hydrocarbons, at atmospheric pressure and cryogenic temperatures. Considerable amounts of ethane are found to be incorporated inside the benzene lattice upon the addition of liquid ethane onto solid benzene at 90-150 K, resulting in formation of a distinctive co-crystalline structure that can be detected via micro-Raman spectroscopy. Two new features characteristic of these co-crystals are observed in the Raman spectra at 2873 and 1455 cm(-1), which are red-shifted by 12 cm(-1) from the υ1 (a1g) and υ11 (eg) stretching modes of liquid ethane, respectively. Analysis of benzene and ethane vibrational bands combined with quantum mechanical modeling of isolated molecular dimers reveal an interaction between the aromatic ring of benzene and the hydrogen atoms of ethane in a C-H···π fashion. The most favored configuration for the benzene-ethane dimer is the monodentate-contact structure, with a calculated interaction energy of 9.33 kJ/mol and an equilibrium bonding distance of 2.66 Å. These parameters are comparable to those for a T-shaped co-crystalline complex between benzene and acetylene that has been previously reported in the literature. These results are relevant for understanding the hydrocarbon cycle of Titan, where benzene and similar organics may act as potential hydrocarbon reservoirs due to this incorporation mechanism.

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